Spectroscopy, Quantum Chemistry and Atmospheric Remote Sensing

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Bertin T and Vander Auwera J (2024), "CO2 collision-induced line parameters for the ν3 band of 12CH4 measured using a hard-collision speed-dependent line shape and the relaxation matrix formalism", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 324 [Abstract] [BibTeX] [DOI]
Abstract: Ten high resolution Fourier transform spectra of the pentad region near 3.3μm of methane diluted in carbon dioxide at total pressures up to 800 hPa have been recorded at 296.5(5) K. Including a high resolution spectrum of pure methane at low pressure, these spectra have been analyzed using multi-spectrum fitting techniques. The methane lines were modeled using hard-collision speed-dependent line profiles and line mixing was included in the strongest absorption regions, considering the first order Rosenkranz approximation and the relaxation matrix formalism. CO2 broadening and shift coefficients have been measured, together with the speed dependence of broadening. Results obtained using the two line mixing models are intercompared and compared with previous work. © 2024 Elsevier Ltd
BibTeX: @article{Bertin2024, author = {Bertin, T. and Vander Auwera, J.}, title = {CO2 collision-induced line parameters for the ν3 band of 12CH4 measured using a hard-collision speed-dependent line shape and the relaxation matrix formalism}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2024}, volume = {324}, doi = {10.1016/j.jqsrt.2024.109069} }
Betnga WT, Perrin A, Manceron L, Vander Auwera J, Hindle F, Cuisset A, Mouret G, Bocquet R, Roy P, Landsheere X, Voute A and Tchana FK (2024), "New line list for the ν4 bands of the trans (790.117 cm–1) and cis (851.943 cm–1) conformers of nitrous acid (HONO): Accurate positions and absolute intensities", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 325 [Abstract] [BibTeX] [DOI]
Abstract: The goal of this work was to update and significantly improve the line lists that have been generated recently for 11 µm bands of the trans- and cis- conformer forms of nitrous acid (HONO) [Armante R, Perrin A, Kwabia Tchana F, Manceron L. The ν4 bands at 11 μm: linelists for the trans- and cis- conformer forms of nitrous acid (HONO) in the 2019 version of the GEISA database. Molecular Physics 2021;120:e1951860]. That 2019 version of the 11 µm line list was generated using the spectroscopic parameters that were available, at that time, in the literature. During the present study, we used high-resolution Fourier transform spectra recorded at 11 µm to perform a large investigation of line positions and intensities for the ν4 bands of the trans- and cis-conformer of HONO. The resulting set of experimental ν4 (absolute) intensities and of 41 energy levels were used to determine, by least squares fit computations, improved position and intensity parameters for the ν4 bands of the trans- and cis-conformer of HONO. For trans-HONO, the ν4 band appeared not to be perturbed, while for cis-HONO a weak high order B-type Coriolis, coupling together the 41 and 61 energy levels was evidenced for the first time. This new list is of potential interest for the IASI-NG (Infrared Atmospheric Sounding Interferometer - New Generation) instrument which will be launched on board the METOP-SG satellite in 2025. © 2024 Elsevier Ltd
BibTeX: @article{Betnga2024, author = {Betnga, W. Tchana and Perrin, A. and Manceron, L. and Vander Auwera, J. and Hindle, F. and Cuisset, A. and Mouret, G. and Bocquet, R. and Roy, P. and Landsheere, X. and Voute, A. and Tchana, F. Kwabia}, title = {New line list for the ν4 bands of the trans (790.117 cm–1) and cis (851.943 cm–1) conformers of nitrous acid (HONO): Accurate positions and absolute intensities}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2024}, volume = {325}, doi = {10.1016/j.jqsrt.2024.109082} }
Bogomolov AS, Glorieux R, Herman M, Corbo T, Collignon S, Hays BM, Lederer D, Moazzen-Ahmadi N, Libert A, Tomasetti B, Fréreux J and Lauzin C (2024), "Improvements on the FANTASIO set-up and new spectroscopic results concerning the Ar-H2O van der Waals complex in the 2OH overtone region", Molecular Physics. [Abstract] [BibTeX] [DOI]
Abstract: We present a series of improvements of the FANTASIO experimental set-up that couples a supersonic expansion to a cavity ring-down spectrometer originally reported by M. Herman, et al., Mol. Phys. 105, 815 (2007). In particular, the implementation of a new pulsed slit valve of 80 mm in length is detailed. The design is based on a powerful piezo stack actuator. Schlieren imaging is used to verify the homogeneity of the molecular beam and the quality of the pulsed slit performance. The ability to form weakly bound van der Waals complexes is assessed using the cavity ring-down spectrometer and a new chirped-pulse Fourier transform microwave spectrometer with the 12–18 GHz operating range. The water hexamer and heptamer were observed using this microwave spectrometer. Following enhancements and an extended laser coverage of the CRDS in the 2OH region, we observed and analyzed seven sub-bands of the Ar-H216O van der Waals complex, along with one sub-band of the much less abundant Ar-H218O isotopologue. © 2024 Informa UK Limited, trading as Taylor & Francis Group.
BibTeX: @article{Bogomolov2024, author = {Bogomolov, Alexandr S. and Glorieux, Robin and Herman, Michel and Corbo, Thomas and Collignon, Simon and Hays, Brian M. and Lederer, Dimitri and Moazzen-Ahmadi, Nasser and Libert, Alexis and Tomasetti, Benjamin and Fréreux, Joffrey and Lauzin, Clément}, title = {Improvements on the FANTASIO set-up and new spectroscopic results concerning the Ar-H2O van der Waals complex in the 2OH overtone region}, journal = {Molecular Physics}, year = {2024}, doi = {10.1080/00268976.2024.2413417} }
Cacciani P, Čermák P, Votava O, Vander Auwera J and Campargue A (2024), "The ammonia absorption spectrum revisited between 5650 and 6350 cm−1", Molecular Physics. Vol. 122(7-8) [Abstract] [BibTeX] [DOI]
Abstract: The ammonia spectrum is revisited in the important 1.6 µm atmospheric transparency window between 5650 and 6350 cm (Formula presented.) on the basis of recently recorded high-resolution Fourier transform spectra. These spectra offer an improved frequency sampling and better traceability of the measurement conditions compared to previously studied Kitt Peak spectra (Cacciani et al. J. Quant Spectrosc Radiat Transf 2021; 258:107334. https://doi.org/10.1016/j.jqsrt.2020.107334). Overall, 4812 (Formula presented.) NH (Formula presented.) lines were measured in the 5650–6350 cm (Formula presented.) region corresponding to 4866 transitions including 2066 new ones compared with our previous study, included in the HITRAN2020 database. The energy of 1023 upper state levels (including 107 new ones) was derived from 2608 assigned transitions. Independently, ammonia spectra recorded in a supersonic jet expansion using a tunable extended cavity diode laser allow us to check the absolute transition energies in the 5980–6080 cm (Formula presented.) range. Accurate jet spectra calibration was achieved using CH (Formula presented.) reference line positions known with kHz accuracy. The position agreement with the FTS data is within the (Formula presented.) cm (Formula presented.) uncertainty of the positions measured in the jet expansion. A recommended line list of 5620 transitions is provided for (Formula presented.) NH (Formula presented.) in the considered 5650–6350 cm (Formula presented.) region. © 2023 Informa UK Limited, trading as Taylor & Francis Group.
BibTeX: @article{Cacciani2024, author = {Cacciani, P. and Čermák, P. and Votava, O. and Vander Auwera, J. and Campargue, A.}, title = {The ammonia absorption spectrum revisited between 5650 and 6350 cm−1}, journal = {Molecular Physics}, year = {2024}, volume = {122}, number = {7-8}, note = {All Open Access, Green Open Access}, doi = {10.1080/00268976.2023.2256893} }
Tchana Betnga W, Hindle F, Manceron L, Vander Auwera J, Cuisset A, Mouret G, Bocquet R, Perrin A, Roy P and Kwabia Tchana F (2024), "A new instrumentation for simultaneous terahertz and mid-infrared spectroscopy in corrosive gaseous mixtures", Review of Scientific Instruments. Vol. 95(1) [Abstract] [BibTeX] [DOI]
Abstract: The correct interpretation of infrared (IR) observations of planetary atmospheres requires an accurate knowledge of temperature and partial and global pressures. Precise laboratory measurements of absorption intensities and line profiles, in the 200-350 K temperature range, are, therefore, critical. However, for gases only existing in complex chemical equilibria, such as nitrous or hypobromous acids, it is not possible to rely on absolute pressure measurements to measure absolute integrated optical absorption cross sections or IR line intensities. To overcome this difficulty, a novel dual-beam terahertz (THz)/mid-IR experimental setup has been developed, relying on the simultaneous use of two instruments. The setup involves a newly constructed temperature-controlled (200-350 K) cross-shaped absorption cell made of inert materials. The cell is traversed by the mid-IR beam from a high-resolution Fourier transform spectrometer using along a White-cell optical configuration providing absorption path lengths from 2.8 to 42 m and by a THz radiation beam (82.5 GHz to 1.1 THz), probing simultaneously the same gaseous sample. The THz channel records pure rotational lines of molecules for which the dipole moment was previously measured with high precision using Stark spectroscopy. This allows for a determination of the partial pressure in the gaseous mixture and enables absolute line intensities to be retrieved for the mid-IR range. This new instrument opens a new possibility for the retrieval of spectroscopic parameters for unstable molecules of atmospheric interest. The design and performance of the equipment are presented and illustrated by an example of simultaneous THz and mid-IR measurement on nitrous acid (HONO) equilibrium. © 2024 Author(s).
BibTeX: @article{TchanaBetnga2024, author = {Tchana Betnga, W. and Hindle, F. and Manceron, L. and Vander Auwera, J. and Cuisset, A. and Mouret, G. and Bocquet, R. and Perrin, A. and Roy, P. and Kwabia Tchana, F.}, title = {A new instrumentation for simultaneous terahertz and mid-infrared spectroscopy in corrosive gaseous mixtures}, journal = {Review of Scientific Instruments}, year = {2024}, volume = {95}, number = {1}, note = {All Open Access, Bronze Open Access}, doi = {10.1063/5.0178449} }
Glorieux R, Hays B, Bogomolov A, Herman M, Vanfleteren T, Moazzen-Ahmadi N and Lauzin C (2023), "Understanding the high-resolution spectral signature of the N2-H2O van der Waals complex in the 2OH stretch region", Journal of Chemical Physics. Vol. 158(22) [Abstract] [BibTeX] [DOI]
Abstract: We present the observation of the N2-H2O van der Waals complex in the 2OH stretch overtone region. The high-resolution jet cooled spectra were measured using a sensitive continuous wave cavity ringdown spectrometer. Several bands were observed and vibrationally assigned in terms of ν1, ν2, and ν3, the vibrational quantum numbers of the isolated H2O molecule, as ( ν 1 ′ ν 2 ′ ν 3 ′ ) ← ( ν 1 ″ ν 2 ″ ν 3 ″ ) = ( 200 ) ← ( 000 ) and (101) ← (000). A combination band involving the excitation of the in-plane bending motion of N2 and the (101) vibration of water is also reported. The spectra were analyzed using a set of four asymmetric top rotors, each associated with a nuclear spin isomer. Several local perturbations of the (101) vibrational state were observed. These perturbations were assigned to the presence of the nearby (200) vibrational state and to the combination of (200) with intermolecular modes. © 2023 Author(s).
BibTeX: @article{Glorieux2023, author = {Glorieux, R. and Hays, B.M. and Bogomolov, A.S. and Herman, M. and Vanfleteren, T. and Moazzen-Ahmadi, N. and Lauzin, C.}, title = {Understanding the high-resolution spectral signature of the N2-H2O van der Waals complex in the 2OH stretch region}, journal = {Journal of Chemical Physics}, year = {2023}, volume = {158}, number = {22}, doi = {10.1063/5.0150823} }
Richard C, Boudon V, Manceron L, Vander Auwera J, Vinatier S, Bézard B and Houelle M (2023), "Self and N2 collisional broadening of far-infrared methane lines at low-temperature with application to Titan", Icarus. Vol. 404 [Abstract] [BibTeX] [DOI]
Abstract: We report the measurement of broadening coefficients of pure rotational lines of methane at different pressure and temperature conditions. A total of 27 far-infrared spectra were recorded at the AILES beamline of the SOLEIL synchrotron at room-temperature, 200 K and 120 K, in a range of 10 to 800 mbar. Self and N2 broadening coefficients and temperature dependence exponents of methane pure rotational lines have been measured in the 73–136 cm−1 spectral range using multi-spectrum non-linear least squares fitting of Voigt profiles. These coefficients were used to model spectra of Titan that were compared to a selection of equatorial Cassini/CIRS spectra, showing a good agreement for a stratospheric methane mole fraction of (1.17 ± 0.08)%. © 2023 Elsevier Inc.
BibTeX: @article{Richard2023, author = {Richard, C. and Boudon, V. and Manceron, L. and Vander Auwera, J. and Vinatier, S. and Bézard, B. and Houelle, M.}, title = {Self and N2 collisional broadening of far-infrared methane lines at low-temperature with application to Titan}, journal = {Icarus}, year = {2023}, volume = {404}, note = {All Open Access, Bronze Open Access}, doi = {10.1016/j.icarus.2023.115692} }
Aerts A, Kockaert P, Gorza S-P, Brown A, Vander Auwera J and Vaeck N (2022), "Laser control of a dark vibrational state of acetylene in the gas phase - Fourier transform pulse shaping constraints and effects of decoherence", Journal of Chemical Physics. Vol. 156(8) [Abstract] [BibTeX] [DOI]
Abstract: We propose a methodology to tackle the laser control of a non-stationary dark ro-vibrational state of acetylene (C2H2), given realistic experimental limitations in the 7.7 μm (1300 cm-1) region. Simulations are performed using the Lindblad master equation, where the so-called Lindblad parameters are used to describe the effect of the environment in the dilute gas phase. A phenomenological representation of the parameters is used, and they are extracted from high-resolution spectroscopy line broadening data. An effective Hamiltonian is used for the description of the system down to the rotational level close to experimental accuracy. The quality of both the Hamiltonian and Lindblad parameters is assessed by a comparison of a calculated infrared spectrum with the available experimental data. A single shaped laser pulse is used to perform the control, where elements of optics and pulse shaping using masks are introduced with emphasis on experimental limitations. The optimization procedure, based on gradients, explicitly takes into account the experimental constraints. Control performances are reported for shaping masks of increasing complexity. Although modest performances are obtained, mainly due to the strong pulse shaping constraints, we gain insights into the control mechanism. This work is the first step toward the conception of a realistic experiment that will allow for population characterization and manipulation of a non-stationary vibrational "dark"state. Effects of the collisions on the laser control in the dilute gas phase, leading to decoherence in the molecular system, are clearly shown. © 2022 Author(s).
BibTeX: @article{Aerts2022, author = {Aerts, Antoine and Kockaert, Pascal and Gorza, Simon-Pierre and Brown, Alex and Vander Auwera, Jean and Vaeck, Nathalie}, title = {Laser control of a dark vibrational state of acetylene in the gas phase - Fourier transform pulse shaping constraints and effects of decoherence}, journal = {Journal of Chemical Physics}, year = {2022}, volume = {156}, number = {8}, note = {All Open Access, Green Open Access}, doi = {10.1063/5.0080332} }
Cacciani P, Čermák P, Vander Auwera J and Campargue A (2022), "The ammonia absorption spectrum between 3900 and 4700 cm−1", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 277 [Abstract] [BibTeX] [DOI]
Abstract: Room temperature absorption spectra of ammonia have been recorded by high-resolution Fourier transform spectroscopy in the range 3900-4700 cm–1 at four pressures (13, 46, 140, and 304 Pa). The investigated spectral region overlaps the important 2.3 µm atmospheric transparency window. 8419 absorption lines were retrieved from the recorded spectra. Line intensities range between 1 × 10−25 and 1.6 × 10−20 cm/molecule. The rovibrational assignments, relying on the position and intensity agreement with the C2018 theoretical line list (Coles et al. 2018), were validated by the systematic use of Lower State Combination Difference (LSCD) relations. 6052 transitions were assigned to 51 vibrational bands of the main isotopologue, 14NH3, and 625 transitions of the 15NH3 minor isotopologue were identified. Overall, the assigned transitions represent over 99.8% of the integrated absorption at room temperature in the region. The upper state empirical energy of a total of 2287 rovibrational levels of 14NH3 were derived. Among them, 1870 are newly reported. The achieved quality of the LSCD relations indicates that the accuracy of the derived energy levels is better than 0.001 cm−1. Comparison with the HITRAN2020 list shows that the present results will be valuable in improving the ammonia spectroscopic databases in the region, both in terms of completeness and accuracy of the line positions and line intensities. A recommended line list for ammonia in natural isotopic abundance is provided for the studied region. © 2021 Elsevier Ltd
BibTeX: @article{Cacciani2022, author = {Cacciani, P. and Čermák, P. and Vander Auwera, J. and Campargue, A.}, title = {The ammonia absorption spectrum between 3900 and 4700 cm−1}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2022}, volume = {277}, note = {All Open Access, Bronze Open Access}, doi = {10.1016/j.jqsrt.2021.107961} }
Cacciani P, Čermák P, Vander Auwera J and Campargue A (2022), "The ammonia absorption spectrum between 4700 and 5650 cm−1", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 292 [Abstract] [BibTeX] [DOI]
Abstract: Room temperature absorption spectra of ammonia were recorded by high-resolution Fourier transform spectroscopy in the 4700–5600 cm−1 range at four pressures (13, 46, 140, and 304 Pa). Additionally, we use an existing Kitt Peak spectrum to extend the analysis up to 5650 cm−1. In total, 9110 absorption lines with intensity ranging from 1×10−25 to 1.6×10−20 cm/molecule were retrieved, for the two principal isotopologues. Another Kitt Peak spectrum was used to identify 505 15NH3 transitions within the experimental line list. The rovibrational assignments of the 14NH3 lines relied on the position and intensity agreement with the C2018 theoretical line list (Coles et al. JQSRT 2018;219 199–212) and were validated by the systematic use of Lower State Combination Difference (LSCD) relations. In the process, a number of intensity transfer between nearby transitions were identified. Finally, 6562 transitions were assigned to 61 vibrational bands of the main isotopologue, 14NH3, representing 98.85% of the C2018 integrated absorption at room temperature in the region. The upper state empirical energy of a total of 2215 rovibrational levels of 14NH3 were derived. Most of them are newly reported. The comparison with the current HITRAN2020 list is discussed. A recommended line list for ammonia in natural isotopic abundance is provided for the studied region. © 2022 Elsevier Ltd
BibTeX: @article{Cacciani2022a, author = {Cacciani, P. and Čermák, P. and Vander Auwera, J. and Campargue, A.}, title = {The ammonia absorption spectrum between 4700 and 5650 cm−1}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2022}, volume = {292}, note = {All Open Access, Bronze Open Access}, doi = {10.1016/j.jqsrt.2022.108350} }
Gordon I, Rothman L, Hargreaves R, Hashemi R, Karlovets E, Skinner F, Conway E, Hill C, Kochanov R, Tan Y, Wcisło P, Finenko A, Nelson K, Bernath P, Birk M, Boudon V, Campargue A, Chance K, Coustenis A, Drouin B, Flaud J, Gamache R, Hodges J, Jacquemart D, Mlawer E, Nikitin A, Perevalov V, Rotger M, Tennyson J, Toon G, Tran H, Tyuterev V, Adkins E, Baker A, Barbe A, Canè E, Császár A, Dudaryonok A, Egorov O, Fleisher A, Fleurbaey H, Foltynowicz A, Furtenbacher T, Harrison J, Hartmann J, Horneman V, Huang X, Karman T, Karns J, Kassi S, Kleiner I, Kofman V, Kwabia-Tchana F, Lavrentieva N, Lee T, Long D, Lukashevskaya A, Lyulin O, Makhnev V, Matt W, Massie S, Melosso M, Mikhailenko S, Mondelain D, Müller H, Naumenko O, Perrin A, Polyansky O, Raddaoui E, Raston P, Reed Z, Rey M, Richard C, Tóbiás R, Sadiek I, Schwenke D, Starikova E, Sung K, Tamassia F, Tashkun S, Vander Auwera J, Vasilenko I, Vigasin A, Villanueva G, Vispoel B, Wagner G, Yachmenev A and Yurchenko S (2022), "The HITRAN2020 molecular spectroscopic database", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 277 [Abstract] [BibTeX] [DOI]
Abstract: The HITRAN database is a compilation of molecular spectroscopic parameters. It was established in the early 1970s and is used by various computer codes to predict and simulate the transmission and emission of light in gaseous media (with an emphasis on terrestrial and planetary atmospheres). The HITRAN compilation is composed of five major components: the line-by-line spectroscopic parameters required for high-resolution radiative-transfer codes, experimental infrared absorption cross-sections (for molecules where it is not yet feasible for representation in a line-by-line form), collision-induced absorption data, aerosol indices of refraction, and general tables (including partition sums) that apply globally to the data. This paper describes the contents of the 2020 quadrennial edition of HITRAN. The HITRAN2020 edition takes advantage of recent experimental and theoretical data that were meticulously validated, in particular, against laboratory and atmospheric spectra. The new edition replaces the previous HITRAN edition of 2016 (including its updates during the intervening years). All five components of HITRAN have undergone major updates. In particular, the extent of the updates in the HITRAN2020 edition range from updating a few lines of specific molecules to complete replacements of the lists, and also the introduction of additional isotopologues and new (to HITRAN) molecules: SO, CH3F, GeH4, CS2, CH3I and NF3. Many new vibrational bands were added, extending the spectral coverage and completeness of the line lists. Also, the accuracy of the parameters for major atmospheric absorbers has been increased substantially, often featuring sub-percent uncertainties. Broadening parameters associated with the ambient pressure of water vapor were introduced to HITRAN for the first time and are now available for several molecules. The HITRAN2020 edition continues to take advantage of the relational structure and efficient interface available at www.hitran.org and the HITRAN Application Programming Interface (HAPI). The functionality of both tools has been extended for the new edition. © 2021 The Author(s)
BibTeX: @article{Gordon2022, author = {Gordon, I.E. and Rothman, L.S. and Hargreaves, R.J. and Hashemi, R. and Karlovets, E.V. and Skinner, F.M. and Conway, E.K. and Hill, C. and Kochanov, R.V. and Tan, Y. and Wcisło, P. and Finenko, A.A. and Nelson, K. and Bernath, P.F. and Birk, M. and Boudon, V. and Campargue, A. and Chance, K.V. and Coustenis, A. and Drouin, B.J. and Flaud, J.M. and Gamache, R.R. and Hodges, J.T. and Jacquemart, D. and Mlawer, E.J. and Nikitin, A.V. and Perevalov, V.I. and Rotger, M. and Tennyson, J. and Toon, G.C. and Tran, H. and Tyuterev, V.G. and Adkins, E.M. and Baker, A. and Barbe, A. and Canè, E. and Császár, A.G. and Dudaryonok, A. and Egorov, O. and Fleisher, A.J. and Fleurbaey, H. and Foltynowicz, A. and Furtenbacher, T. and Harrison, J.J. and Hartmann, J.M. and Horneman, V.M. and Huang, X. and Karman, T. and Karns, J. and Kassi, S. and Kleiner, I. and Kofman, V. and Kwabia-Tchana, F. and Lavrentieva, N.N. and Lee, T.J. and Long, D.A. and Lukashevskaya, A.A. and Lyulin, O.M. and Makhnev, V.Yu. and Matt, W. and Massie, S.T. and Melosso, M. and Mikhailenko, S.N. and Mondelain, D. and Müller, H.S.P. and Naumenko, O.V. and Perrin, A. and Polyansky, O.L. and Raddaoui, E. and Raston, P.L. and Reed, Z.D. and Rey, M. and Richard, C. and Tóbiás, R. and Sadiek, I. and Schwenke, D.W. and Starikova, E. and Sung, K. and Tamassia, F. and Tashkun, S.A. and Vander Auwera, J. and Vasilenko, I.A. and Vigasin, A.A. and Villanueva, G.L. and Vispoel, B. and Wagner, G. and Yachmenev, A. and Yurchenko, S.N.}, title = {The HITRAN2020 molecular spectroscopic database}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2022}, volume = {277}, note = {All Open Access, Hybrid Gold Open Access}, doi = {10.1016/j.jqsrt.2021.107949} }
Aerts A, Vander Auwera J and Vaeck N (2021), "Lindblad parameters from high resolution spectroscopy to describe collision-induced rovibrational decoherence in the gas phase - Application to acetylene", Journal of Chemical Physics. Vol. 154(14) [Abstract] [BibTeX] [DOI]
Abstract: Within the framework of the Lindblad master equation, we propose a general methodology to describe the effects of the environment on a system in the dilute gas phase. The phenomenological parameters characterizing the transitions between rovibrational states of the system induced by collisions can be extracted from experimental transition kinetic constants, relying on energy gap fitting laws. As the availability of these kinds of experimental data can be limited, this work relied on experimental line broadening coefficients, however still using energy gap fitting laws. The 3 μm infrared spectral range of acetylene was chosen to illustrate the proposed approach. The method shows fair agreement with available experimental data while being computationally inexpensive. The results are discussed in the context of state laser quantum control. © 2021 Author(s).
BibTeX: @article{Aerts2021, author = {Aerts, Antoine and Vander Auwera, Jean and Vaeck, Nathalie}, title = {Lindblad parameters from high resolution spectroscopy to describe collision-induced rovibrational decoherence in the gas phase - Application to acetylene}, journal = {Journal of Chemical Physics}, year = {2021}, volume = {154}, number = {14}, note = {All Open Access, Green Open Access}, doi = {10.1063/5.0045275} }
Bogomolov A, Roucou A, Bejjani R, Herman M, Moazzen-Ahmadi N and Lauzin C (2021), "The rotationally resolved symmetric 2OH excitation in H2O-CO2 observed using pulsed supersonic expansion and CW-CRDS", Chemical Physics Letters. Vol. 774 [Abstract] [BibTeX] [DOI]
Abstract: The rovibrational band corresponding to a double excitation of the OH symmetric stretch of the H2O unit in the H2O-CO2 van der Waals complex has been recorded using CW-CRDS and a pulsed slit expansion seeded in He. The set-up is presented. The rotational analysis of this band is detailed and the results of the global fit of these data with those of the other 2OH excitation band and of the ground vibrational states are reported including data from the literature. The tunneling frequency and the vibrational predissociation lifetime are shown to decrease with vibrational excitation. © 2021
BibTeX: @article{Bogomolov2021, author = {Bogomolov, A.S. and Roucou, A. and Bejjani, R. and Herman, M. and Moazzen-Ahmadi, N. and Lauzin, C.}, title = {The rotationally resolved symmetric 2OH excitation in H2O-CO2 observed using pulsed supersonic expansion and CW-CRDS}, journal = {Chemical Physics Letters}, year = {2021}, volume = {774}, doi = {10.1016/j.cplett.2021.138606} }
Delahaye T, Armante R, Scott N, Jacquinet-Husson N, Chédin A, Crépeau L, Crevoisier C, Douet V, Perrin A, Barbe A, Boudon V, Campargue A, Coudert L, Ebert V, Flaud J-M, Gamache R, Jacquemart D, Jolly A, Kwabia Tchana F, Kyuberis A, Li G, Lyulin O, Manceron L, Mikhailenko S, Moazzen-Ahmadi N, Müller H, Naumenko O, Nikitin A, Perevalov V, Richard C, Starikova E, Tashkun S, Tyuterev V, Vander Auwera J, Vispoel B, Yachmenev A and Yurchenko S (2021), "The 2020 edition of the GEISA spectroscopic database", Journal of Molecular Spectroscopy. Vol. 380 [Abstract] [BibTeX] [DOI]
Abstract: This paper describes the 2020 release of the GEISA database (Gestion et Etude des Informations Spectroscopiques Atmosphériques: Management and Study of Atmospheric Spectroscopic Information), developed and maintained at LMD since 1974. GEISA is the reference database for several current or planned Thermal and Short-Wave InfraRed (TIR and SWIR) space missions IASI (Infrared Atmospheric Sounding Interferometer), IASI-NG (IASI New Generation), MicroCarb (Carbon Dioxide Monitoring Mission), Merlin (MEthane Remote sensing LIdar missioN). It is actually a compilation of three databases: the “line parameters database”, the “cross-section sub-database” and the “microphysical and optical properties of atmospheric aerosols sub-database”. The new edition concerns only the line parameters dataset, with significant updates and additions implemented using the best available spectroscopic data. The GEISA-2020 line parameters database involves 58 molecules (145 isotopic species) and contains 6,746,987 entries, in the spectral range from 10−6 to 35877 cm−1. In this version, 23 molecules have been updated (with 10 new isotopic species) and 6 new molecules have been added (HONO, COFCl, CH3F, CH3I, RuO4, H2C3H2 (isomer of C3H4)) corresponding to 15 isotopic species. The compilation can be accessed through the AERIS data and services center for the atmosphere website (https://geisa.aeris-data.fr/), with the development of a powerful graphical tool and convenient searching, filtering, and plotting of data using modern technologies (PostgreSQL database, REST API, VueJS, Plotly). Based on four examples (H2O, O3, O2 and SF6), this paper also shows how the LMD in house validation algorithm SPARTE (Spectroscopic Parameters And Radiative Transfer Evaluation) helps to evaluate, correct, reject or defer the input of new spectroscopic data into GEISA and this, thanks to iterations with researchers from different communities (spectroscopy, radiative transfer). © 2021
BibTeX: @article{Delahaye2021, author = {Delahaye, T. and Armante, R. and Scott, N.A. and Jacquinet-Husson, N. and Chédin, A. and Crépeau, L. and Crevoisier, C. and Douet, V. and Perrin, A. and Barbe, A. and Boudon, V. and Campargue, A. and Coudert, L.H. and Ebert, V. and Flaud, J.-M. and Gamache, R.R. and Jacquemart, D. and Jolly, A. and Kwabia Tchana, F. and Kyuberis, A. and Li, G. and Lyulin, O.M. and Manceron, L. and Mikhailenko, S. and Moazzen-Ahmadi, N. and Müller, H.S.P. and Naumenko, O.V. and Nikitin, A. and Perevalov, V.I. and Richard, C. and Starikova, E. and Tashkun, S.A. and Tyuterev, Vl.G. and Vander Auwera, J. and Vispoel, B. and Yachmenev, A. and Yurchenko, S.}, title = {The 2020 edition of the GEISA spectroscopic database}, journal = {Journal of Molecular Spectroscopy}, year = {2021}, volume = {380}, note = {All Open Access, Bronze Open Access}, doi = {10.1016/j.jms.2021.111510} }
Farji A, Aroui H and Vander Auwera J (2021), "Air-induced collisional parameters in the ν3 band of methane", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 275 [Abstract] [BibTeX] [DOI]
Abstract: Air broadening and shift coefficients together with narrowing and first order line mixing parameters were measured for 166 lines belonging to J″ manifolds of the P (J″=2−11), Q (J″=1−12) and R (J″=0−11) branches of the ν3 band of 12CH4 near 3.3 μm. These measurements were carried out using a non-linear multispectrum least squares fitting technique. A hard collision Dicke narrowed line shape model including Rosenkranz line mixing was applied. Five high resolution Fourier transform spectra were recorded at room temperature, one at low pressure with pure methane and four at pressures up to 904 hPa with mixtures of methane and air. The measured parameters are compared with data available in the literature. © 2021 Elsevier Ltd
BibTeX: @article{Farji2021, author = {Farji, A. and Aroui, H. and Vander Auwera, J.}, title = {Air-induced collisional parameters in the ν3 band of methane}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2021}, volume = {275}, note = {All Open Access, Green Open Access}, doi = {10.1016/j.jqsrt.2021.107878} }
Glorieux R, Lauzin C, Barclay A, Herman M and Moazzen-Ahmadi N (2021), "Spectroscopic study of the tunneling dynamics in N2-water observed in the O-D stretch region", Journal of Chemical Physics. Vol. 155(17) [Abstract] [BibTeX] [DOI]
Abstract: The O-D stretch rovibrational spectra of N2-D2O and N2-DOH were measured and analyzed. A combination band involving the in-plane N2 bending vibration was also observed. These bands were recorded using a pulsed-slit supersonic jet expansion and a mid-infrared tunable optical parametric oscillator. The spectra were analyzed by considering the feasible tunneling motions, and transitions were fitted to independent asymmetric rotors for each tunneling state. The rotational constants of the four tunneling components of N2-D2O were retrieved for the excited vibrational states. A two order of magnitude increase in the tunneling splittings is observed for the asymmetric O-D stretch (ν3 in D2O) excitation compared to the symmetric stretch (ν1 in D2O) and to the ground vibrational state. This last finding indicates that the ν3 vibrational state is likely perturbed by a combination state that includes ν1. Finally, the observation of a local perturbation in the ν3 vibrational band, affecting the positions of few rovibrational levels, provides an experimental lower limit of the dissociation energy of the complex, D0 > 120 cm-1. © 2021 Author(s).
BibTeX: @article{Glorieux2021, author = {Glorieux, R. and Lauzin, C. and Barclay, A.J. and Herman, M. and Moazzen-Ahmadi, N.}, title = {Spectroscopic study of the tunneling dynamics in N2-water observed in the O-D stretch region}, journal = {Journal of Chemical Physics}, year = {2021}, volume = {155}, number = {17}, doi = {10.1063/5.0071732} }
Leroux K, Guillemin J-C and Krim L (2021), "Hydrogenation of glycolaldehyde to ethylene glycol at 10 K", Monthly Notices of the Royal Astronomical Society. Vol. 507(2), pp. 2632 – 2642. [Abstract] [BibTeX] [DOI]
Abstract: Glycolaldehyde, the simplest sugar, is a complex organic molecule detected in many regions of the interstellar medium (ISM). Although its synthetic routes are fairly well known and consistent with many laboratory studies, queries still arise about its reactivity and its role in the complex chemistry of the ISM. This study shows the surface and bulk hydrogenation of glycolaldehyde at 10 K in order to confirm or invalidate the astrophysical models which suggest that CHOCH2OH would be a precursor of ethylene glycol through hydrogenation processes occurring on the surface of interstellar dust grains. By coupling IR spectroscopy and mass spectrometry, we show that the formation of HOCH2CH2OH from CHOCH2OH + H solid state reaction occurs, supporting the existence of a chemical link between these two organics in the ISM. This work suggests that while CHO + CH2OH and CH2OH + CH2OH radical recombination would lead to CHOCH2OH and HOCH2CH2OH, respectively, the presence of H-atoms in the ISM would be a secondary source to favour ethylene glycol over glycolaldehyde. These results are in good agreement with different astronomical observations which show simultaneous detections of glycolaldehyde and ethylene glycol with an abundance ratio HOCH2CH2OH/CHOCH2OH ranged between 1 and 15. © 2021 The Author(s) Published by Oxford University Press on behalf of Royal Astronomical Society.
BibTeX: @article{Leroux2021b, author = {Leroux, Killian and Guillemin, Jean-Claude and Krim, Lahouari}, title = {Hydrogenation of glycolaldehyde to ethylene glycol at 10 K}, journal = {Monthly Notices of the Royal Astronomical Society}, year = {2021}, volume = {507}, number = {2}, pages = {2632 – 2642}, note = {All Open Access, Green Open Access}, doi = {10.1093/mnras/stab2267} }
Leroux K, Guillemin J-C and Krim L (2021), "Organic residues in astrophysical ice analogues: Thermal processing of hydrogenated glyoxal ices under interstellar conditions", Monthly Notices of the Royal Astronomical Society. Vol. 504(2), pp. 2181 – 2189. [Abstract] [BibTeX] [DOI]
Abstract: Organic residues are considered as part of the chemical composition of the interstellar dust grains. They are formed under the extreme conditions of the interstellar medium and play an important role in exobiology. They may contain pre-biotic organic species such as amino acids, constituents of proteins and building blocks of DNA and RNA, key elements of life. By investigating the formation of organic residues in an astrophysical context, many groups have been focusing in the UV irradiation and subsequent warm-up of astrophysical ice analogues. This aims to suggest that organic residues are mainly formed in regions of molecular clouds exposed to UV light or cosmic rays. This study shows an organic residue formation involving glyoxal ice and H atoms. While the hydrogenation of glyoxal at 10 K leads mainly to small molecules such as CO and H2CO and CH3OH, we show that the heating of the hydrogenated ice in the 10-300 K temperature range leads to solid residues whose structure is similar to that of glycolaldehyde but they remain stable in solid phase at 300 K and atmospheric pressure. The analysis of the IR data shows that the organic residues formed through the thermal processing of CHOCHO + H reaction would be a mixture of hydroxypyruvaldehyde and methyl glyoxylate, two solid organics whose formation starts with an H-abstraction from glyoxal to form CHOCO• radical which recombines to •CH2OH and •OCH3 radicals. These latter may be formed and trapped in glyoxal ice as secondary products from H2CO + H secondary reaction. © 2021 The Author(s) Published by Oxford University Press on behalf of Royal Astronomical Society.
BibTeX: @article{Leroux2021, author = {Leroux, Killian and Guillemin, Jean-Claude and Krim, Lahouari}, title = {Organic residues in astrophysical ice analogues: Thermal processing of hydrogenated glyoxal ices under interstellar conditions}, journal = {Monthly Notices of the Royal Astronomical Society}, year = {2021}, volume = {504}, number = {2}, pages = {2181 – 2189}, note = {All Open Access, Green Open Access}, doi = {10.1093/mnras/stab951} }
Leroux K and Krim L (2021), "Thermal and photochemical study of CH3OH and CH3OH-O2astrophysical ices", Monthly Notices of the Royal Astronomical Society. Vol. 500(1), pp. 1188 – 1200. [Abstract] [BibTeX] [DOI]
Abstract: Methanol, which is one of the most abundant organic molecules in the interstellar medium, plays an important role in the complex grain surface chemistry that is believed to be a source of many organic compounds. Under energetic processing such as ultraviolet (UV) photons or cosmic rays, methanol may decompose into CH4, CO2, CO, HCO, H2CO, CH3O and CH2OH, which in turn lead to complex organic molecules such as CH3OCHO, CHOCH2OH and HOCH2CH2OH through radical recombination reactions. However, although molecular oxygen and its detection, abundance and role in the interstellar medium have been the subject of many debates, few experiments on the oxidation of organic compounds have been carried out under interstellar conditions. The present study shows the behaviour of solid methanol when treated by UV light and thermal processing in oxygen-rich environments. Methanol has been irradiated in the absence and presence of O2 at different concentrations in order to study how oxidized complex organic molecules may form and also to investigate the O-insertion reaction in the C-H bound to form methanediol HOCH2OH through a CH3OH + O(1D) solid-state reaction. The adding of O2 in the thermal and photochemical reaction of solid methanol leads to the formation of O3, H2O and HO2, in addition to three main organics, HCOOH, CHOCHO and HOCH2OH. We show that in an O2-rich environment, species such as CO, CH4, HCO, CH3OH and CHOCH2OH are oxidized into CO2, CH3OH, HC(O)OO, HOCH2OH and CHOCHO, respectively, while HCOOH might be formed through the H2CO + O(3P) ? (OH + HCO)cage ? HCOOH hydrogen-Abstraction reaction. © 2020 The Author(s) Published by Oxford University Press on behalf of the Royal Astronomical Society.
BibTeX: @article{Leroux2021a, author = {Leroux, Killian and Krim, Lahouari}, title = {Thermal and photochemical study of CH3OH and CH3OH-O2astrophysical ices}, journal = {Monthly Notices of the Royal Astronomical Society}, year = {2021}, volume = {500}, number = {1}, pages = {1188 – 1200}, doi = {10.1093/mnras/staa3205} }
Richard C, Boudon V, Rizopoulos A, Vander Auwera J and Kwabia Tchana F (2021), "Line positions and intensities for the ν2/ν4 bands of 5 isotopologues of germane near 11.5 µm", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 260 [Abstract] [BibTeX] [DOI]
Abstract: Germane is a tetrahedral molecule found in trace abundance in giant gas planets like Jupiter and Saturn. We have recently provided a database of calculated lines of the stretching fundamental bands in the 2100 cm−1 region that is of high interest for planetology (https://vamdc.icb.cnrs.fr/PHP/GeH4.php). It is now necessary to study many rovibrational levels, including the lowest ones, in order to access the hot bands and thus to improve the model of the spectral region of interest for Jupiter, especially in the framework of the ongoing Juno mission. We present here a complete analysis and modeling of line positions and intensities in the ν2/ν4 bending dyad region near 900 cm−1 for all five germane isotopologues in natural abundance. Thanks to the high symmetry of the molecule, we use the tensorial formalism and group theory methods developed in the Dijon group, that allows us to provide a set of effective Hamiltonian and dipole parameters. The present study also leads to a refined value of the Ge–H equilibrium bond length of 1.51714(25) Å. Finally, new calculated germane lines were derived and injected in the GeCaSDa database. © 2020 Elsevier Ltd
BibTeX: @article{Richard2021, author = {Richard, C. and Boudon, V. and Rizopoulos, A. and Vander Auwera, J. and Kwabia Tchana, F.}, title = {Line positions and intensities for the ν2/ν4 bands of 5 isotopologues of germane near 11.5 µm}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2021}, volume = {260}, note = {All Open Access, Bronze Open Access}, doi = {10.1016/j.jqsrt.2020.107474} }
Zobov N, Bertin T, Vander Auwera J, Civiš S, Knížek A, Ferus M, Ovsyannikov RI, Makhnev VY, Tennyson J and Polyansky OL (2021), "The spectrum of ammonia near 0.793 μm", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 273 [Abstract] [BibTeX] [DOI]
Abstract: Two sets of NH3 absorption spectra covering the 0.793 μm region are recorded using two Bruker IFS 125 HR Fourier transform spectrometers. Three unapodized absorption spectra are recorded in Brussels over the range 11000−14500 cm−1 and the positions and intensities of 1114 ammonia lines observed in the 12491−12810 cm−1 region are measured using a multi-spectrum least squares fitting algorithm. 367 additional lines are identified in an ammonia absorption spectrum recorded in two steps at the J. Heyrovsky Institute of Physical Chemistry in Prague, using two different interference filters covering the 12000−12500 and 12400−13000 cm−1 ranges. The 1481 measured ammonia lines are analyzed using an empirical line list computed using variational nuclear motion calculations and ground state combination differences. Transitions are assigned to vibrational states with 4νNH stretching excitation (v1+v3=4). 278 out of the 1481 measured lines are assigned to 300 transitions and 119 upper state energy levels are derived from the frequencies of the assigned transitions. © 2021 The Authors
BibTeX: @article{Zobov2021, author = {Zobov, N.F. and Bertin, T. and Vander Auwera, J. and Civiš, S. and Knížek, A. and Ferus, M. and Ovsyannikov, Roman I. and Makhnev, Vladimir Yu. and Tennyson, Jonathan and Polyansky, Oleg L.}, title = {The spectrum of ammonia near 0.793 μm}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2021}, volume = {273}, doi = {10.1016/j.jqsrt.2021.107838} }
Jonusas M, Leroux K and Krim L (2020), "N + H surface reaction under interstellar conditions: Does the NH/NH2/NH3 distribution depend on N/H ratio?", Journal of Molecular Structure. Vol. 1220 [Abstract] [BibTeX] [DOI]
Abstract: Astronomical observations have already reported that the abundances of NH, NH2, and NH3 cannot be explained with gas phase chemistry modeling and depend strongly on the environment where these three N-hydrides have been detected. Consequently, dust grains may play a crucial role in the formation of these species through surface reactions. We have investigated the formation of NH, NH2 and NH3 through N→+HNH→+HNH2→+HNH3 solid state reaction at 3 and 10 K, in different environments. The N2–H2 gas binary mixture is then plasma activated and the resulting gas from the microwave discharge made of H, H2, N, N2 and NH3 is deposited onto the surface of the sample holder maintained at 3 and 10 K. We show that, while at 10 K, NH, NH2 and NH3 have been detected in different abundance distributions, at 3 K the NH and NH2 radicals have not observed and the low amount of NH3 present in our solid samples comes from the N2–H2 plasma discharge. This is the first experimental study showing all the steps leading to ammonia formation, by detecting the final reaction product NH3 and the two reaction intermediates NH and NH2. In addition to support the idea of NH and NH2 formation on interstellar dust grains, we show that the environment where the reaction takes place plays an important role in the formation and stabilization of these two reactive unsaturated N-hydride radicals. We emphasize that NH and NH2 are detected only if there are enough nitrogen molecules in the solid samples to isolate them from reacting, otherwise, directly exposed to H-atoms they turn into stable saturated species such as NH3 and NH3-aggregates. © 2020 Elsevier B.V.
BibTeX: @article{Jonusas2020, author = {Jonusas, Mindaugas and Leroux, Killian and Krim, Lahouari}, title = {N + H surface reaction under interstellar conditions: Does the NH/NH2/NH3 distribution depend on N/H ratio?}, journal = {Journal of Molecular Structure}, year = {2020}, volume = {1220}, note = {All Open Access, Bronze Open Access}, doi = {10.1016/j.molstruc.2020.128736} }
Lauzin C, Imbreckx A, Foldes T, Vanfleteren T, Moazzen-Ahmadi N and Herman M (2020), "High-resolution spectroscopic study of the H2O–CO2 van der Waals complex in the 2OH overtone range", Molecular Physics. Vol. 118(11) [Abstract] [BibTeX] [DOI]
Abstract: The jet-cooled spectrum ((Formula presented.) K) of the H (Formula presented.) O–CO (Formula presented.) van der Waals complex has been recorded in the 1.4 μm region by cavity ring-down spectroscopy. Two b-type vibrational bands have been observed and analysed. The rotational assignment has been achieved using a different asymmetric rotor Hamiltonian for each nuclear spin species, accounting for the internal rotation of the H (Formula presented.) O and CO (Formula presented.) units. The band at 7247 cm (Formula presented.) is assigned to (101) in terms of the ((Formula presented.)) vibrational quantum number of the H (Formula presented.) O monomer. The band at 7238 cm (Formula presented.) is assigned to (200) + an intermolecular mode ((Formula presented.)) excited in the complex. Vibration-rotation constants are provided for the excited states. The symmetry of the wavefunction, the effect of vibrational excitation on the tunnelling dynamics and the vibrational assignment are discussed. © 2019, © 2019 Informa UK Limited, trading as Taylor & Francis Group.
BibTeX: @article{Lauzin2020, author = {Lauzin, C. and Imbreckx, A.C. and Foldes, T. and Vanfleteren, T. and Moazzen-Ahmadi, N. and Herman, M.}, title = {High-resolution spectroscopic study of the H2O–CO2 van der Waals complex in the 2OH overtone range}, journal = {Molecular Physics}, year = {2020}, volume = {118}, number = {11}, doi = {10.1080/00268976.2019.1706776} }
Leroux K, Guillemin J-C and Krim L (2020), "Solid-state formation of CO and H2CO via the CHOCHO + H reaction", Monthly Notices of the Royal Astronomical Society. Vol. 491(1), pp. 289 – 301. [Abstract] [BibTeX] [DOI]
Abstract: Glycolaldehyde (CHOCH2OH) and ethylene glycol (HOCH2CH2OH) are among many complex organic molecules detected in the interstellar medium (ISM). Astrophysical models proposed very often that the formation of these compounds would be directly linked to the hydrogenation of glyoxal (CHOCHO), a potential precursor which is not yet detected in the ISM. We have performed, in this work, surface and bulk hydrogenations of solid CHOCHO under ISM conditions in order to confirm or invalidate the astrophysical modelling of glyoxal transformation. Our results show that the hydrogenation of glyoxal does not lead to the formation of detectable amounts of heavier organic molecules such as glycolaldehyde and ethylene glycol but rather to lighter CO-bearing species such as CO, H2CO, and CO-H2CO, a reaction intermediate resulting from an H-addition-elimination process on CHOCHO and where CO is linked to H2CO. The solid phase formation of such a reaction intermediate has been confirmed through the neon matrix isolation of CO-H2CO species. Additionally, the CHOCHO + H solid-state reaction might also lead to the production of CH3OH formed under our experimental conditions as a secondary product resulting from the hydrogenation of formaldehyde. © 2019 The Author(s)
BibTeX: @article{Leroux2020, author = {Leroux, Killian and Guillemin, Jean-Claude and Krim, Lahouari}, title = {Solid-state formation of CO and H2CO via the CHOCHO + H reaction}, journal = {Monthly Notices of the Royal Astronomical Society}, year = {2020}, volume = {491}, number = {1}, pages = {289 – 301}, note = {All Open Access, Green Open Access}, doi = {10.1093/mnras/stz3051} }
Attafi Y, Galalou S, Kwabia Tchana F, Vander Auwera J, Ben Hassen A, Aroui H, Perrin A, Manceron L and Doizi D (2019), "Oxygen broadening and shift coefficients in the ν6 band of methyl iodide (12CH3I) at room temperature", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 239 [Abstract] [BibTeX] [DOI]
Abstract: In this study we report the high-resolution measurements of oxygen pressure- broadening and pressure-induced shift coefficients for rovibrational transitions in the ν6 band of methyl iodide (12CH3I), centered at 892.918 cm–1. The results were obtained by analyzing fourteen high-resolution room temperature laboratory absorption spectra with a mono-spectrum non-linear least squares fitting of Voigt profiles. The data were recorded with the Bruker IF125HR Fourier transform spectrometer located at the LISA facility in Créteil, using a White type cell with a path length of 564.9 cm and total pressures up to 295 hPa. The measured oxygen-broadening coefficients range from 0.0648 to 0.1207 cm–1atm–1 at 295 K. The measured shift coefficients were all negative and varied between −0.00044 and −0.04984 cm–1atm–1. The average accuracy on the measured O2-broadening coefficients and pressure shift coefficients was estimated to about 4% and 11%, respectively. The O2-broadening coefficients obtained in the present work are compared with values reported in the literature for the ν5 band of CH3I, showing a satisfactory agreement with an average difference of about 8%. The shift coefficients are compared with values reported in the literature for the ν6 band of CH3F-Ar system, exhibiting the same order of magnitude and trend. The J and K rotational dependences of the O2-broadening coefficients have been observed and the latter modeled using empirical polynomial expansions. On average, the empirical expression reproduces the measured O2-broadening coefficients to within 3%. Using the measured broadening coefficients of the CH3I-O2 and CH3I-N2 [Attafi et al., J Quant Spectrosc Radiat Transf 231 (2019) 1–8] systems, we produced CH3I-air broadening coefficients, ranging from 0.0783 to 0.1385 cm–1atm–1 at 295 K. The present results and the data already available should be valuable not only for predicting the CH3I infrared spectrum in the atmosphere, but also for verifying theoretical calculations of pressure-broadening and pressure-shift coefficients in the ν6 region of methyl iodide spectra. © 2019
BibTeX: @article{Attafi2019, author = {Attafi, Y. and Galalou, S. and Kwabia Tchana, F. and Vander Auwera, J. and Ben Hassen, A. and Aroui, H. and Perrin, A. and Manceron, L. and Doizi, D.}, title = {Oxygen broadening and shift coefficients in the ν6 band of methyl iodide (12CH3I) at room temperature}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2019}, volume = {239}, note = {All Open Access, Bronze Open Access}, doi = {10.1016/j.jqsrt.2019.106679} }
Georges R, Thiévin J, Benidar A, Carles S, Amyay B, Louviot M, Boudon V and Vander Auwera J (2019), "High enthalpy source dedicated to quantitative infrared emission spectroscopy of gas flows at elevated temperatures", Review of Scientific Instruments. Vol. 90(9) [Abstract] [BibTeX] [DOI]
Abstract: The High Enthalpy Source (HES) is a novel high temperature source developed to measure infrared line-by-line integrated absorption cross sections of flowing gases up to 2000 K. The HES relies on a porous graphite furnace designed to uniformly heat a constant flow of gas. The flow compensates thermal dissociation by renewing continuously the gas sample and eliminating dissociation products. The flowing characteristics have been investigated using computational fluid dynamics simulation confirming good temperature uniformity. The HES has been coupled to a high-resolution Fourier transform spectrometer to record emission spectra of methane at temperatures ranging between 700 and 1400 K. A radiative model has been developed to extract absolute line intensities from the recorded spectra. © 2019 Author(s).
BibTeX: @article{Georges2019, author = {Georges, R. and Thiévin, J. and Benidar, A. and Carles, S. and Amyay, B. and Louviot, M. and Boudon, V. and Vander Auwera, J.}, title = {High enthalpy source dedicated to quantitative infrared emission spectroscopy of gas flows at elevated temperatures}, journal = {Review of Scientific Instruments}, year = {2019}, volume = {90}, number = {9}, note = {All Open Access, Green Open Access}, doi = {10.1063/1.5097696} }
Korablev O, Vandaele AC, Montmessin F, Fedorova AA, Trokhimovskiy A, Forget F, Lefèvre F, Daerden F, Thomas IR, Trompet L, Erwin JT, Aoki S, Robert S, Neary L, Viscardy S, Grigoriev AV, Ignatiev NI, Shakun A, Patrakeev A, Belyaev DA, Bertaux J-L, Olsen KS, Baggio L, Alday J, Ivanov YS, Ristic B, Mason J, Willame Y, Depiesse C, Hetey L, Berkenbosch S, Clairquin R, Queirolo C, Beeckman B, Neefs E, Patel MR, Bellucci G, López-Moreno J-J, Wilson CF, Etiope G, Zelenyi L, Svedhem H, Vago JL, Alonso-Rodrigo G, Altieri F, Anufreychik K, Arnold G, Bauduin S, Bolsée D, Carrozzo G, Clancy RT, Cloutis E, Crismani M, Da Pieve F, D’Aversa E, Duxbury N, Encrenaz T, Fouchet T, Funke B, Fussen D, Garcia-Comas M, Gérard J-C, Giuranna M, Gkouvelis L, Gonzalez-Galindo F, Grassi D, Guerlet S, Hartogh P, Holmes J, Hubert B, Kaminski J, Karatekin O, Kasaba Y, Kass D, Khatuntsev I, Kleinböhl A, Kokonkov N, Krasnopolsky V, Kuzmin R, Lacombe G, Lanciano O, Lellouch E, Lewis S, Luginin M, Liuzzi G, López-Puertas M, López-Valverde M, Määttänen A, Mahieux A, Marcq E, Martin-Torres J, Maslov I, Medvedev A, Millour E, Moshkin B, Mumma M, Nakagawa H, Novak RE, Oliva F, Patsaev D, Piccialli A, Quantin-Nataf C, Renotte E, Ritter B, Rodin A, Schmidt F, Schneider N, Shematovich V, Smith M, Teanby NA, Thiemann E, Thomas N, Vander Auwera J, Vazquez L, Villanueva G, Vincendon M, Whiteway J, Wilquet V, Wolff MJ, Wolkenberg P, Yelle R, Young R, Zasova L and Zorzano MP (2019), "No detection of methane on Mars from early ExoMars Trace Gas Orbiter observations", Nature. Vol. 568(7753), pp. 517 – 520. [Abstract] [BibTeX] [DOI]
Abstract: The detection of methane on Mars has been interpreted as indicating that geochemical or biotic activities could persist on Mars today1. A number of different measurements of methane show evidence of transient, locally elevated methane concentrations and seasonal variations in background methane concentrations2–5. These measurements, however, are difficult to reconcile with our current understanding of the chemistry and physics of the Martian atmosphere6,7, which—given methane’s lifetime of several centuries—predicts an even, well mixed distribution of methane1,6,8. Here we report highly sensitive measurements of the atmosphere of Mars in an attempt to detect methane, using the ACS and NOMAD instruments onboard the ESA-Roscosmos ExoMars Trace Gas Orbiter from April to August 2018. We did not detect any methane over a range of latitudes in both hemispheres, obtaining an upper limit for methane of about 0.05 parts per billion by volume, which is 10 to 100 times lower than previously reported positive detections2,4. We suggest that reconciliation between the present findings and the background methane concentrations found in the Gale crater4 would require an unknown process that can rapidly remove or sequester methane from the lower atmosphere before it spreads globally. © 2019, The Author(s), under exclusive licence to Springer Nature Limited.
BibTeX: @article{Korablev2019a, author = {Korablev, Oleg and Vandaele, Ann Carine and Montmessin, Franck and Fedorova, Anna A. and Trokhimovskiy, Alexander and Forget, François and Lefèvre, Franck and Daerden, Frank and Thomas, Ian R. and Trompet, Loïc and Erwin, Justin T. and Aoki, Shohei and Robert, Séverine and Neary, Lori and Viscardy, Sébastien and Grigoriev, Alexey V. and Ignatiev, Nikolay I. and Shakun, Alexey and Patrakeev, Andrey and Belyaev, Denis A. and Bertaux, Jean-Loup and Olsen, Kevin S. and Baggio, Lucio and Alday, Juan and Ivanov, Yuriy S. and Ristic, Bojan and Mason, Jon and Willame, Yannick and Depiesse, Cédric and Hetey, Laszlo and Berkenbosch, Sophie and Clairquin, Roland and Queirolo, Claudio and Beeckman, Bram and Neefs, Eddy and Patel, Manish R. and Bellucci, Giancarlo and López-Moreno, Jose-Juan and Wilson, Colin F. and Etiope, Giuseppe and Zelenyi, Lev and Svedhem, Håkan and Vago, Jorge L. and Alonso-Rodrigo, Gustavo and Altieri, Francesca and Anufreychik, Konstantin and Arnold, Gabriele and Bauduin, Sophie and Bolsée, David and Carrozzo, Giacomo and Clancy, R. Todd and Cloutis, Edward and Crismani, Matteo and Da Pieve, Fabiana and D’Aversa, Emiliano and Duxbury, Natalia and Encrenaz, Therese and Fouchet, Thierry and Funke, Bernd and Fussen, Didier and Garcia-Comas, Maia and Gérard, Jean-Claude and Giuranna, Marco and Gkouvelis, Leo and Gonzalez-Galindo, Francisco and Grassi, Davide and Guerlet, Sandrine and Hartogh, Paul and Holmes, James and Hubert, Benoît and Kaminski, Jacek and Karatekin, Ozgur and Kasaba, Yasumasa and Kass, David and Khatuntsev, Igor and Kleinböhl, Armin and Kokonkov, Nikita and Krasnopolsky, Vladimir and Kuzmin, Ruslan and Lacombe, Gaétan and Lanciano, Orietta and Lellouch, Emmanuel and Lewis, Stephen and Luginin, Mikhail and Liuzzi, Giuliano and López-Puertas, Manuel and López-Valverde, Miguel and Määttänen, Anni and Mahieux, Arnaud and Marcq, Emmanuel and Martin-Torres, Javier and Maslov, Igor and Medvedev, Alexander and Millour, Ehouarn and Moshkin, Boris and Mumma, Michael J. and Nakagawa, Hiromu and Novak, Robert E. and Oliva, Fabrizio and Patsaev, Dmitry and Piccialli, Arianna and Quantin-Nataf, Cathy and Renotte, Etienne and Ritter, Birgit and Rodin, Alexander and Schmidt, Frédéric and Schneider, Nick and Shematovich, Valery and Smith, Michael D. and Teanby, Nicholas A. and Thiemann, Ed and Thomas, Nicolas and Vander Auwera, Jean and Vazquez, Luis and Villanueva, Geronimo and Vincendon, Matthieu and Whiteway, James and Wilquet, Valérie and Wolff, Michael J. and Wolkenberg, Paulina and Yelle, Roger and Young, Roland and Zasova, Ludmila and Zorzano, Maria Paz}, title = {No detection of methane on Mars from early ExoMars Trace Gas Orbiter observations}, journal = {Nature}, year = {2019}, volume = {568}, number = {7753}, pages = {517 – 520}, doi = {10.1038/s41586-019-1096-4} }
Korablev O, Vandaele AC, Montmessin F, Fedorova AA, Trokhimovskiy A, Forget F, Lefèvre F, Daerden F, Thomas IR, Trompet L, Erwin JT, Aoki S, Robert S, Neary L, Viscardy S, Grigoriev AV, Ignatiev NI, Shakun A, Patrakeev A, Belyaev DA, Bertaux J-L, Olsen KS, Baggio L, Alday J, Ivanov YS, Ristic B, Mason J, Willame Y, Depiesse C, Hetey L, Berkenbosch S, Clairquin R, Queirolo C, Beeckman B, Neefs E, Patel MR, Bellucci G, López-Moreno J-J, Wilson CF, Etiope G, Zelenyi L, Svedhem H, Vago JL, Alonso-Rodrigo G, Altieri F, Anufreychik K, Arnold G, Bauduin S, Bolsée D, Carrozzo G, Clancy RT, Cloutis E, Crismani M, Da Pieve F, D’Aversa E, Duxbury N, Encrenaz T, Fouchet T, Funke B, Fussen D, Garcia-Comas M, Gérard J-C, Giuranna M, Gkouvelis L, Gonzalez-Galindo F, Grassi D, Guerlet S, Hartogh P, Holmes J, Hubert B, Kaminski J, Karatekin O, Kasaba Y, Kass D, Khatuntsev I, Kleinböhl A, Kokonkov N, Krasnopolsky V, Kuzmin R, Lacombe G, Lanciano O, Lellouch E, Lewis S, Luginin M, Liuzzi G, López-Puertas M, López-Valverde M, Määttänen A, Mahieux A, Marcq E, Martin-Torres J, Maslov I, Medvedev A, Millour E, Moshkin B, Mumma MJ, Nakagawa H, Novak RE, Oliva F, Patsaev D, Piccialli A, Quantin-Nataf C, Renotte E, Ritter B, Rodin A, Schmidt F, Schneider N, Shematovich V, Smith MD, Teanby NA, Thiemann E, Thomas N, Vander Auwera J, Vazquez L, Villanueva G, Vincendon M, Whiteway J, Wilquet V, Wolff MJ, Wolkenberg P, Yelle R, Young R, Zasova L and Zorzano MP (2019), "Publisher Correction: No detection of methane on Mars from early ExoMars Trace Gas Orbiter observations (Nature, (2019), 568, 7753, (517-520), 10.1038/s41586-019-1096-4)", Nature. Vol. 569(7754), pp. E2. [Abstract] [BibTeX] [DOI]
Abstract: The surname of author Cathy Quantin-Nataf was misspelled ‘Quantin-Nata’, authors Ehouarn Millour and Roland Young were missing from the ACS and NOMAD Science Teams list, and minor changes have been made to the author and affiliation lists; see accompanying Amendment. These errors have been corrected online. © 2019, The Author(s), under exclusive licence to Springer Nature Limited.
BibTeX: @article{Korablev2019, author = {Korablev, Oleg and Vandaele, Ann Carine and Montmessin, Franck and Fedorova, Anna A. and Trokhimovskiy, Alexander and Forget, François and Lefèvre, Franck and Daerden, Frank and Thomas, Ian R. and Trompet, Loïc and Erwin, Justin T. and Aoki, Shohei and Robert, Séverine and Neary, Lori and Viscardy, Sébastien and Grigoriev, Alexey V. and Ignatiev, Nikolay I. and Shakun, Alexey and Patrakeev, Andrey and Belyaev, Denis A. and Bertaux, Jean-Loup and Olsen, Kevin S. and Baggio, Lucio and Alday, Juan and Ivanov, Yuriy S. and Ristic, Bojan and Mason, Jon and Willame, Yannick and Depiesse, Cédric and Hetey, Laszlo and Berkenbosch, Sophie and Clairquin, Roland and Queirolo, Claudio and Beeckman, Bram and Neefs, Eddy and Patel, Manish R. and Bellucci, Giancarlo and López-Moreno, Jose-Juan and Wilson, Colin F. and Etiope, Giuseppe and Zelenyi, Lev and Svedhem, Håkan and Vago, Jorge L. and Alonso-Rodrigo, Gustavo and Altieri, Francesca and Anufreychik, Konstantin and Arnold, Gabriele and Bauduin, Sophie and Bolsée, David and Carrozzo, Giacomo and Clancy, R. Todd and Cloutis, Edward and Crismani, Matteo and Da Pieve, Fabiana and D’Aversa, Emiliano and Duxbury, Natalia and Encrenaz, Therese and Fouchet, Thierry and Funke, Bernd and Fussen, Didier and Garcia-Comas, Maia and Gérard, Jean-Claude and Giuranna, Marco and Gkouvelis, Leo and Gonzalez-Galindo, Francisco and Grassi, Davide and Guerlet, Sandrine and Hartogh, Paul and Holmes, James and Hubert, Benoît and Kaminski, Jacek and Karatekin, Ozgur and Kasaba, Yasumasa and Kass, David and Khatuntsev, Igor and Kleinböhl, Armin and Kokonkov, Nikita and Krasnopolsky, Vladimir and Kuzmin, Ruslan and Lacombe, Gaétan and Lanciano, Orietta and Lellouch, Emmanuel and Lewis, Stephen and Luginin, Mikhail and Liuzzi, Giuliano and López-Puertas, Manuel and López-Valverde, Miguel and Määttänen, Anni and Mahieux, Arnaud and Marcq, Emmanuel and Martin-Torres, Javier and Maslov, Igor and Medvedev, Alexander and Millour, Ehouarn and Moshkin, Boris and Mumma, Michael J. and Nakagawa, Hiromu and Novak, Robert E. and Oliva, Fabrizio and Patsaev, Dmitry and Piccialli, Arianna and Quantin-Nataf, Cathy and Renotte, Etienne and Ritter, Birgit and Rodin, Alexander and Schmidt, Frédéric and Schneider, Nick and Shematovich, Valery and Smith, Michael D. and Teanby, Nicholas A. and Thiemann, Ed and Thomas, Nicolas and Vander Auwera, Jean and Vazquez, Luis and Villanueva, Geronimo and Vincendon, Matthieu and Whiteway, James and Wilquet, Valérie and Wolff, Michael J. and Wolkenberg, Paulina and Yelle, Roger and Young, Roland and Zasova, Ludmila and Zorzano, Maria Paz}, title = {Publisher Correction: No detection of methane on Mars from early ExoMars Trace Gas Orbiter observations (Nature, (2019), 568, 7753, (517-520), 10.1038/s41586-019-1096-4)}, journal = {Nature}, year = {2019}, volume = {569}, number = {7754}, pages = {E2}, note = {All Open Access, Bronze Open Access}, doi = {10.1038/s41586-019-1164-9} }
Kwabia-Tchana F, Attafi Y, Manceron L, Doizi D, Vander Auwera J and Perrin A (2019), "Line intensities for the ν6 and 2ν3 bands of methyl iodide (12CH3I)", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 222-223, pp. 130 – 137. [Abstract] [BibTeX] [DOI]
Abstract: The goal of this study is to measure for the first time absolute line intensities for the ν6 band of methyl iodide (CH3I) centered at 892.918 cm–1. High-resolution Fourier transform spectra were recorded at various pressures for the whole 500–1450 cm–1 spectral range. Using these spectra, a large set of CH3I individual line intensities was measured for the ν6 band. These experimental intensities were least squares fitted to derive the expansion of the ν6 transition moment operator. The theoretical model used to describe the line positions and intensities accounts for the hyperfine structure in the 61 and ground states and for the vibration-rotation resonances that couple the 61 energy levels with those of the 32 and 21 vibrational states [Perrin et al., J. Mol. Spectrosc. 324 (2016) 28–35]. As the 2ν3 band is extremely weak, its associated transition moment operator was estimated from band strength available in the literature. A comprehensive list of line positions and intensities was generated for the ν6 and 2ν3 bands of CH3I at 11 µm, which should be useful for the possible detection of this species by the future IASI-NG satellite instrument (Infrared Atmospheric Sounding Interferometer New Generation), now under preparation (https://iasi-ng.cnes.fr/en/IASI-NG/index.htm). © 2018
BibTeX: @article{KwabiaTchana2019, author = {Kwabia-Tchana, F. and Attafi, Y. and Manceron, L. and Doizi, D. and Vander Auwera, J. and Perrin, A.}, title = {Line intensities for the ν6 and 2ν3 bands of methyl iodide (12CH3I)}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2019}, volume = {222-223}, pages = {130 – 137}, note = {All Open Access, Green Open Access}, doi = {10.1016/j.jqsrt.2018.10.001} }
Liuzzi G, Villanueva GL, Mumma MJ, Smith MD, Daerden F, Ristic B, Thomas I, Vandaele AC, Patel MR, Lopez-Moreno J-J, Bellucci G, Allen M, Alonso-Rodrigo G, Altieri F, Aoki S, Bauduin S, Bolsée D, Clancy T, Cloutis E, D'Aversa E, Depiesse C, Erwin J, Fedorova A, Formisano V, Funke B, Fussen D, Garcia-Comas M, Geminale A, Gérard J-C, Gillotay D, Giuranna M, Gonzalez-Galindo F, Hewson W, Homes J, Ignatiev N, Kaminski J, Karatekin O, Kasaba Y, Lanciano O, Lefèvre F, Lewis S, López-Puertas M, López-Valverde M, Mahieux A, Mason J, Mc Connell J, Hiromu Neary Nakagawa L, Neefs E, Novak R, Oliva F, Piccialli A, Renotte E, Robert S, Sindoni G, Stiepen A, Trokhimovskiy A, Vander Auwera J, Viscardy S, Whiteway J, Willame Y, Wilquet V, Wolff M, Wolkenberg P, Aparicio del Moral B, Barzin P, Beeckman B, BenMoussa A, Berkenbosch S, Biondi D, Bonnewijn S, Candini GP, Clairquin R, Cubas J, Giordanengo B, Gissot S, Gomez A, Hathi B, Jeronimo Zafra J, Leese M, Maes J, Mazy E, Mazzoli A, Meseguer J, Morales R, Orban A, Pastor-Morales M, Perez-grande I, Queirolo C, Rodriguez Gomez J, Saggin B, Samain V, Sanz Andres A, Sanz R, Simar J-F and Thibert T (2019), "Methane on Mars: New insights into the sensitivity of CH4 with the NOMAD/ExoMars spectrometer through its first in-flight calibration", Icarus. Vol. 321, pp. 671 – 690. [Abstract] [BibTeX] [DOI]
Abstract: The Nadir and Occultation for MArs Discovery instrument (NOMAD), onboard the ExoMars Trace Gas Orbiter (TGO) spacecraft was conceived to observe Mars in solar occultation, nadir, and limb geometries, and will be able to produce an outstanding amount of diverse data, mostly focused on properties of the atmosphere. The infrared channels of the instrument operate by combining an echelle grating spectrometer with an Acousto-Optical Tunable Filter (AOTF). Using in-flight data, we characterized the instrument performance and parameterized its calibration. In particular: an accurate frequency calibration was achieved, together with its variability due to thermal effects on the grating. The AOTF properties and transfer function were also quantified, and we developed and tested a realistic method to compute the spectral continuum transmitted through the coupled grating and AOTF system. The calibration results enabled unprecedented insights into the important problem of the sensitivity of NOMAD to methane abundances in the atmosphere. We also deeply characterized its performance under realistic conditions of varying aerosol abundances, diverse albedos and changing illumination conditions as foreseen over the nominal mission. The results show that, in low aerosol conditions, NOMAD single spectrum, 1σ sensitivity to CH4 is around 0.33 ppbv at 20 km of altitude when performing solar occultations, and better than 1 ppbv below 30 km. In dusty conditions, we show that the sensitivity drops to 0 below 10 km. In Nadir geometry, results demonstrate that NOMAD will be able to produce seasonal maps of CH4 with a sensitivity around 5 ppbv over most of planet's surface with spatial integration over 5 × 5° bins. Results show also that such numbers can be improved by a factor of 10 to 30 by data binning. Overall, our results quantify NOMAD's capability to address the variable aspects of Martian climate. © 2018 Elsevier Inc.
BibTeX: @article{Liuzzi2019, author = {Liuzzi, Giuliano and Villanueva, Geronimo L. and Mumma, Michael J. and Smith, Michael D. and Daerden, Frank and Ristic, Bojan and Thomas, Ian and Vandaele, Ann Carine and Patel, Manish R. and Lopez-Moreno, José-Juan and Bellucci, Giancarlo and Allen, Mark and Alonso-Rodrigo, Gustavo and Altieri, Francesca and Aoki, Shohei and Bauduin, Sophie and Bolsée, David and Clancy, Todd and Cloutis, Edward and D'Aversa, Emiliano and Depiesse, Cédric and Erwin, Justin and Fedorova, Anna and Formisano, Vittorio and Funke, Bernd and Fussen, Didier and Garcia-Comas, Maia and Geminale, Anna and Gérard, Jean-Claude and Gillotay, Didier and Giuranna, Marco and Gonzalez-Galindo, Francisco and Hewson, Will and Homes, James and Ignatiev, Nicolai and Kaminski, Jacek and Karatekin, Ozgur and Kasaba, Yasumasa and Lanciano, Orietta and Lefèvre, Franck and Lewis, Stephen and López- Puertas, Manuel and López-Valverde, Miguel and Mahieux, Arnaud and Mason, Jon and Mc Connell, Jack and Hiromu Neary Nakagawa, Lori and Neefs, Eddy and Novak, R. and Oliva, Fabrizio and Piccialli, Arianna and Renotte, Etienne and Robert, Severine and Sindoni, Giuseppe and Stiepen, Arnaud and Trokhimovskiy, Alexander and Vander Auwera, Jean and Viscardy, Sébastien and Whiteway, Jim and Willame, Yannick and Wilquet, Valérie and Wolff, Michael and Wolkenberg, Paulina and Aparicio del Moral, Beatriz and Barzin, Pascal and Beeckman, Bram and BenMoussa, Ali and Berkenbosch, Sophie and Biondi, David and Bonnewijn, Sabrina and Candini, Gian Paolo and Clairquin, Roland and Cubas, Javier and Giordanengo, Boris and Gissot, Samuel and Gomez, Alejandro and Hathi, Brijen and Jeronimo Zafra, Jose and Leese, Mark and Maes, Jeroen and Mazy, Emmanuel and Mazzoli, Alexandra and Meseguer, Jose and Morales, Rafael and Orban, Anne and Pastor-Morales, M. and Perez-grande, Isabel and Queirolo, Claudio and Rodriguez Gomez, Julio and Saggin, Bortolino and Samain, Valérie and Sanz Andres, Angel and Sanz, Rosario and Simar, Juan-Felipe and Thibert, Tanguy}, title = {Methane on Mars: New insights into the sensitivity of CH4 with the NOMAD/ExoMars spectrometer through its first in-flight calibration}, journal = {Icarus}, year = {2019}, volume = {321}, pages = {671 – 690}, note = {All Open Access, Green Open Access}, doi = {10.1016/j.icarus.2018.09.021} }
Vandaele AC, Korablev O, Daerden F, Aoki S, Thomas IR, Altieri F, López-Valverde M, Villanueva G, Liuzzi G, Smith MD, Erwin JT, Trompet L, Fedorova AA, Montmessin F, Trokhimovskiy A, Belyaev DA, Ignatiev NI, Luginin M, Olsen KS, Baggio L, Alday J, Bertaux J-L, Betsis D, Bolsée D, Clancy RT, Cloutis E, Depiesse C, Funke B, Garcia-Comas M, Gérard J-C, Giuranna M, Gonzalez-Galindo F, Grigoriev AV, Ivanov YS, Kaminski J, Karatekin O, Lefèvre F, Lewis S, López-Puertas M, Mahieux A, Maslov I, Mason J, Mumma MJ, Neary L, Neefs E, Patrakeev A, Patsaev D, Ristic B, Robert S, Schmidt F, Shakun A, Teanby NA, Viscardy S, Willame Y, Whiteway J, Wilquet V, Wolff MJ, Bellucci G, Patel MR, López-Moreno J-J, Forget F, Wilson CF, Svedhem H, Vago JL, Rodionov D, Alonso-Rodrigo G, Bauduin S, Carrozzo G, Crismani M, Da Pieve F, D’Aversa E, Etiope G, Fussen D, Geminale A, Gkouvelis L, Holmes J, Hubert B, Kasaba Y, Kass D, Kleinböhl A, Lanciano O, Nakagawa H, Novak RE, Oliva F, Piccialli A, Renotte E, Ritter B, Schneider N, Sindoni G, Thiemann E, Vander Auwera J, Wolkenberg P, Yelle R, Anufreychik K, Arnold G, Duxbury N, Fouchet T, Grassi D, Guerlet S, Hartogh P, Khatuntsev I, Kokonkov N, Krasnopolsky V, Kuzmin R, Lacombe G, Lellouch E, Määttänen A, Marcq E, Martin-Torres J, Medvedev A, Millour E, Moshkin B, Quantin-Nataf C, Rodin A, Shematovich V, Thomas N, Trokhimovsky A, Vazquez L, Vincendon M, Young R, Zasova L, Zelenyi L and Zorzano MP (2019), "Martian dust storm impact on atmospheric H2O and D/H observed by ExoMars Trace Gas Orbiter", Nature. Vol. 568(7753), pp. 521 – 525. [Abstract] [BibTeX] [DOI]
Abstract: Global dust storms on Mars are rare1,2 but can affect the Martian atmosphere for several months. They can cause changes in atmospheric dynamics and inflation of the atmosphere3, primarily owing to solar heating of the dust3. In turn, changes in atmospheric dynamics can affect the distribution of atmospheric water vapour, with potential implications for the atmospheric photochemistry and climate on Mars4. Recent observations of the water vapour abundance in the Martian atmosphere during dust storm conditions revealed a high-altitude increase in atmospheric water vapour that was more pronounced at high northern latitudes5,6, as well as a decrease in the water column at low latitudes7,8. Here we present concurrent, high-resolution measurements of dust, water and semiheavy water (HDO) at the onset of a global dust storm, obtained by the NOMAD and ACS instruments onboard the ExoMars Trace Gas Orbiter. We report the vertical distribution of the HDO/H2O ratio (D/H) from the planetary boundary layer up to an altitude of 80 kilometres. Our findings suggest that before the onset of the dust storm, HDO abundances were reduced to levels below detectability at altitudes above 40 kilometres. This decrease in HDO coincided with the presence of water-ice clouds. During the storm, an increase in the abundance of H2O and HDO was observed at altitudes between 40 and 80 kilometres. We propose that these increased abundances may be the result of warmer temperatures during the dust storm causing stronger atmospheric circulation and preventing ice cloud formation, which may confine water vapour to lower altitudes through gravitational fall and subsequent sublimation of ice crystals3. The observed changes in H2O and HDO abundance occurred within a few days during the development of the dust storm, suggesting a fast impact of dust storms on the Martian atmosphere. © 2019, The Author(s), under exclusive licence to Springer Nature Limited.
BibTeX: @article{Vandaele2019a, author = {Vandaele, Ann Carine and Korablev, Oleg and Daerden, Frank and Aoki, Shohei and Thomas, Ian R. and Altieri, Francesca and López-Valverde, Miguel and Villanueva, Geronimo and Liuzzi, Giuliano and Smith, Michael D. and Erwin, Justin T. and Trompet, Loïc and Fedorova, Anna A. and Montmessin, Franck and Trokhimovskiy, Alexander and Belyaev, Denis A. and Ignatiev, Nikolay I. and Luginin, Mikhail and Olsen, Kevin S. and Baggio, Lucio and Alday, Juan and Bertaux, Jean-Loup and Betsis, Daria and Bolsée, David and Clancy, R. Todd and Cloutis, Edward and Depiesse, Cédric and Funke, Bernd and Garcia-Comas, Maia and Gérard, Jean-Claude and Giuranna, Marco and Gonzalez-Galindo, Francisco and Grigoriev, Alexey V. and Ivanov, Yuriy S. and Kaminski, Jacek and Karatekin, Ozgur and Lefèvre, Franck and Lewis, Stephen and López-Puertas, Manuel and Mahieux, Arnaud and Maslov, Igor and Mason, Jon and Mumma, Michael J. and Neary, Lori and Neefs, Eddy and Patrakeev, Andrey and Patsaev, Dmitry and Ristic, Bojan and Robert, Séverine and Schmidt, Frédéric and Shakun, Alexey and Teanby, Nicholas A. and Viscardy, Sébastien and Willame, Yannick and Whiteway, James and Wilquet, Valérie and Wolff, Michael J. and Bellucci, Giancarlo and Patel, Manish R. and López-Moreno, Jose-Juan and Forget, François and Wilson, Colin F. and Svedhem, Håkan and Vago, Jorge L. and Rodionov, Daniel and Alonso-Rodrigo, Gustavo and Bauduin, Sophie and Carrozzo, Giacomo and Crismani, Matteo and Da Pieve, Fabiana and D’Aversa, Emiliano and Etiope, Giuseppe and Fussen, Didier and Geminale, Anna and Gkouvelis, Leo and Holmes, James and Hubert, Benoît and Kasaba, Yasumasa and Kass, David and Kleinböhl, Armin and Lanciano, Orietta and Nakagawa, Hiromu and Novak, Robert E. and Oliva, Fabrizio and Piccialli, Arianna and Renotte, Etienne and Ritter, Birgit and Schneider, Nick and Sindoni, Giuseppe and Thiemann, Ed and Vander Auwera, Jean and Wolkenberg, Paulina and Yelle, Roger and Anufreychik, Konstantin and Arnold, Gabriele and Duxbury, Natalia and Fouchet, Thierry and Grassi, Davide and Guerlet, Sandrine and Hartogh, Paul and Khatuntsev, Igor and Kokonkov, Nikita and Krasnopolsky, Vladimir and Kuzmin, Ruslan and Lacombe, Gaétan and Lellouch, Emmanuel and Määttänen, Anni and Marcq, Emmanuel and Martin-Torres, Javier and Medvedev, Alexander and Millour, Ehouarn and Moshkin, Boris and Quantin-Nataf, Cathy and Rodin, Alexander and Shematovich, Valery and Thomas, Nicolas and Trokhimovsky, Alexander and Vazquez, Luis and Vincendon, Matthieu and Young, Roland and Zasova, Ludmila and Zelenyi, Lev and Zorzano, Maria Paz}, title = {Martian dust storm impact on atmospheric H2O and D/H observed by ExoMars Trace Gas Orbiter}, journal = {Nature}, year = {2019}, volume = {568}, number = {7753}, pages = {521 – 525}, doi = {10.1038/s41586-019-1097-3} }
Vandaele AC, Korablev O, Daerden F, Aoki S, Thomas IR, Altieri F, López-Valverde M, Villanueva G, Liuzzi G, Smith MD, Erwin JT, Trompet L, Fedorova AA, Montmessin F, Trokhimovskiy A, Belyaev DA, Ignatiev NI, Luginin M, Olsen KS, Baggio L, Alday J, Bertaux J-L, Betsis D, Bolsée D, Clancy RT, Cloutis E, Depiesse C, Funke B, Garcia-Comas M, Gérard J-C, Giuranna M, Gonzalez-Galindo F, Grigoriev AV, Ivanov YS, Kaminski J, Karatekin O, Lefèvre F, Lewis S, López-Puertas M, Mahieux A, Maslov I, Mason J, Mumma MJ, Neary L, Neefs E, Patrakeev A, Patsaev D, Ristic B, Robert S, Schmidt F, Shakun A, Teanby NA, Viscardy S, Willame Y, Whiteway J, Wilquet V, Wolff MJ, Bellucci G, Patel MR, López-Moreno J-J, Forget F, Wilson CF, Young R, Svedhem H, Vago JL, Rodionov D, Alonso-Rodrigo G, Bauduin S, Carrozzo G, Crismani M, Da Pieve F, D’Aversa E, Etiope G, Fussen D, Geminale A, Gkouvelis L, Holmes J, Hubert B, Kasaba Y, Kass D, Kleinböhl A, Lanciano O, Nakagawa H, Novak RE, Oliva F, Piccialli A, Renotte E, Ritter B, Schneider N, Sindoni G, Thiemann E, Vander Auwera J, Wolkenberg P, Yelle R, Anufreychik K, Arnold G, Duxbury N, Fouchet T, Grassi D, Guerlet S, Hartogh P, Khatuntsev I, Kokonkov N, Krasnopolsky V, Kuzmin R, Lacombe G, Lellouch E, Määttänen A, Marcq E, Martin-Torres J, Medvedev A, Millour E, Moshkin B, Quantin-Nataf C, Rodin A, Shematovich V, Thomas N, Trokhimovsky A, Vazquez L, Vincendon M, Zasova L, Zelenyi L and Zorzano MP (2019), "Publisher Correction: Martian dust storm impact on atmospheric H2O and D/H observed by ExoMars Trace Gas Orbiter (Nature, (2019), 568, 7753, (521-525), 10.1038/s41586-019-1097-3)", Nature. Vol. 569(7754), pp. E1. [Abstract] [BibTeX] [DOI]
Abstract: The surname of author Cathy Quantin-Nataf was misspelled ‘Quantin-Nata’ , authors Ehouarn Millour and Roland Young were missing from the ACS Science Team list, and minor changes have been made to the author and affiliation lists; see accompanying Amendment. These errors have been corrected online. © 2019, The Author(s), under exclusive licence to Springer Nature Limited.
BibTeX: @article{Vandaele2019, author = {Vandaele, Ann Carine and Korablev, Oleg and Daerden, Frank and Aoki, Shohei and Thomas, Ian R. and Altieri, Francesca and López-Valverde, Miguel and Villanueva, Geronimo and Liuzzi, Giuliano and Smith, Michael D. and Erwin, Justin T. and Trompet, Loïc and Fedorova, Anna A. and Montmessin, Franck and Trokhimovskiy, Alexander and Belyaev, Denis A. and Ignatiev, Nikolay I. and Luginin, Mikhail and Olsen, Kevin S. and Baggio, Lucio and Alday, Juan and Bertaux, Jean-Loup and Betsis, Daria and Bolsée, David and Clancy, R. Todd and Cloutis, Edward and Depiesse, Cédric and Funke, Bernd and Garcia-Comas, Maia and Gérard, Jean-Claude and Giuranna, Marco and Gonzalez-Galindo, Francisco and Grigoriev, Alexey V. and Ivanov, Yuriy S. and Kaminski, Jacek and Karatekin, Ozgur and Lefèvre, Franck and Lewis, Stephen and López-Puertas, Manuel and Mahieux, Arnaud and Maslov, Igor and Mason, Jon and Mumma, Michael J. and Neary, Lori and Neefs, Eddy and Patrakeev, Andrey and Patsaev, Dmitry and Ristic, Bojan and Robert, Séverine and Schmidt, Frédéric and Shakun, Alexey and Teanby, Nicholas A. and Viscardy, Sébastien and Willame, Yannick and Whiteway, James and Wilquet, Valérie and Wolff, Michael J. and Bellucci, Giancarlo and Patel, Manish R. and López-Moreno, Jose-Juan and Forget, François and Wilson, Colin F. and Young, Roland and Svedhem, Håkan and Vago, Jorge L. and Rodionov, Daniel and Alonso-Rodrigo, Gustavo and Bauduin, Sophie and Carrozzo, Giacomo and Crismani, Matteo and Da Pieve, Fabiana and D’Aversa, Emiliano and Etiope, Giuseppe and Fussen, Didier and Geminale, Anna and Gkouvelis, Leo and Holmes, James and Hubert, Benoît and Kasaba, Yasumasa and Kass, David and Kleinböhl, Armin and Lanciano, Orietta and Nakagawa, Hiromu and Novak, Robert E. and Oliva, Fabrizio and Piccialli, Arianna and Renotte, Etienne and Ritter, Birgit and Schneider, Nick and Sindoni, Giuseppe and Thiemann, Ed and Vander Auwera, Jean and Wolkenberg, Paulina and Yelle, Roger and Anufreychik, Konstantin and Arnold, Gabriele and Duxbury, Natalia and Fouchet, Thierry and Grassi, Davide and Guerlet, Sandrine and Hartogh, Paul and Khatuntsev, Igor and Kokonkov, Nikita and Krasnopolsky, Vladimir and Kuzmin, Ruslan and Lacombe, Gaétan and Lellouch, Emmanuel and Määttänen, Anni and Marcq, Emmanuel and Martin-Torres, Javier and Medvedev, Alexander and Millour, Ehouarn and Moshkin, Boris and Quantin-Nataf, Cathy and Rodin, Alexander and Shematovich, Valery and Thomas, Nicolas and Trokhimovsky, Alexander and Vazquez, Luis and Vincendon, Matthieu and Zasova, Ludmila and Zelenyi, Lev and Zorzano, Maria Paz}, title = {Publisher Correction: Martian dust storm impact on atmospheric H2O and D/H observed by ExoMars Trace Gas Orbiter (Nature, (2019), 568, 7753, (521-525), 10.1038/s41586-019-1097-3)}, journal = {Nature}, year = {2019}, volume = {569}, number = {7754}, pages = {E1}, note = {All Open Access, Bronze Open Access}, doi = {10.1038/s41586-019-1163-x} }
Amyay B, Gardez A, Georges R, Biennier L, Vander Auwera J, Richard C and Boudon V (2018), " Erratum: "New investigation of the ν 3 C-H stretching region of 12 CH 4 through the analysis of high temperature infrared emission spectra" [J. Chem. Phys. 148, 134306 (2018) ", The Journal of chemical physics. Vol. 148(16), pp. 169902. [BibTeX] [DOI]
BibTeX: @article{Amyay2018a, author = {Amyay, Badr and Gardez, Aline and Georges, Robert and Biennier, Ludovic and Vander Auwera, Jean and Richard, Cyril and Boudon, Vincent}, title = { Erratum: "New investigation of the ν 3 C-H stretching region of 12 CH 4 through the analysis of high temperature infrared emission spectra" [J. Chem. Phys. 148, 134306 (2018) }, journal = {The Journal of chemical physics}, year = {2018}, volume = {148}, number = {16}, pages = {169902}, note = {All Open Access, Bronze Open Access}, doi = {10.1063/1.5034108} }
Amyay B, Gardez A, Georges R, Biennier L, Vander Auwera J, Richard C and Boudon V (2018), "New investigation of the ν 3 C-H stretching region of 12CH4 through the analysis of high temperature infrared emission spectra", Journal of Chemical Physics. Vol. 148(13) [Abstract] [BibTeX] [DOI]
Abstract: The ν3 C-H stretching region of methane was reinvestigated in this work using high temperature (620-1715 K) emission spectra recorded in Rennes at Doppler limited resolution. This work follows our recent global analysis of the Dyad system Δn = ±1 (1000-1500 cm-1), with n being the polyad number [B. Amyay et al., J. Chem. Phys. 144, 24312 (2016)]. Thanks to the high temperature, new assignments of vibration-rotation methane line positions have been achieved successfully in the Pentad system and some associated hot bands (Δn = ±2) observed in the spectral region 2600-3300 cm-1. In particular, rotational assignments in the cold band [Pentad-ground state (GS)] and in the first related hot band (Octad-Dyad) were extended up to J = 30 and 27, respectively. In addition, 1525 new transitions belonging to the Tetradecad-Pentad hot band system were assigned for the first time, up to J = 20. The effective global model used to deal with the new assignments was developed to the 6th order for the first three polyads (Monad, Dyad, and Pentad), and to the 5th order for both the Octad and the Tetradecad. 1306 effective parameters were fitted with a dimensionless standard deviation σ = 2.64. The root mean square deviations dRMS obtained are 4.18 × 10-3 cm-1 for the Pentad-GS cold band, 2.48 × 10-3 cm-1 for the Octad-Dyad, and 1.43 × 10-3 cm-1 for the Tetradecad-Pentad hot bands. © 2018 Author(s).
BibTeX: @article{Amyay2018, author = {Amyay, Badr and Gardez, Aline and Georges, Robert and Biennier, Ludovic and Vander Auwera, Jean and Richard, Cyril and Boudon, Vincent}, title = {New investigation of the ν 3 C-H stretching region of 12CH4 through the analysis of high temperature infrared emission spectra}, journal = {Journal of Chemical Physics}, year = {2018}, volume = {148}, number = {13}, note = {All Open Access, Green Open Access}, doi = {10.1063/1.5023331} }
Boudon V, Grigoryan T, Philipot F, Richard C, Tchana FK, Manceron L, Rizopoulos A, Auwera JV and Encrenaz T (2018), "Line positions and intensities for the ν3 band of 5 isotopologues of germane for planetary applications", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 205, pp. 174 – 183. [Abstract] [BibTeX] [DOI]
Abstract: The germane molecule, GeH4, is present in the atmospheres of giant planets Jupiter and Saturn. The ongoing NASA mission Juno has renewed interest in its spectroscopy, whose accurate modeling is essential for the retrieval of other tropospheric species. We present here the first complete analysis and modeling of line positions and intensities in the strongly absorbing ν1/ν3 stretching dyad region near 2100 cm−1, for all five germane isotopologues in natural abundance. New infrared spectra were recorded, absolute intensities were extracted through a careful procedure and modeled thanks to the formalism and programs developed in the Dijon group. A database of calculated germane lines, GeCaSDa, has been build and is available online through the Virtual Atomic and Molecular Data Centre (VAMDC) portal and at http://vamdc.icb.cnrs.fr/PHP/gecasda.php. © 2017 Elsevier Ltd
BibTeX: @article{Boudon2018, author = {Boudon, V. and Grigoryan, T. and Philipot, F. and Richard, C. and Tchana, F. Kwabia and Manceron, L. and Rizopoulos, A. and Auwera, J. Vander and Encrenaz, Th.}, title = {Line positions and intensities for the ν3 band of 5 isotopologues of germane for planetary applications}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2018}, volume = {205}, pages = {174 – 183}, note = {All Open Access, Green Open Access}, doi = {10.1016/j.jqsrt.2017.10.017} }
Lyoussi A, Doizi D, Reymond La Ruinaz S, Haykal I, Manceron L, Perrin A, Boudon V, Vander Auwera J, Tchana FK and Faye M (2018), "Analytical measurements of fission products during a severe nuclear accident", EPJ Web of Conferences. Vol. 170 [Abstract] [BibTeX] [DOI]
Abstract: The Fukushima accident emphasized the fact that ways to monitor in real time the evolution of a nuclear reactor during a severe accident remain to be developed. No fission products were monitored during twelve days; only dose rates were measured, which is not sufficient to carry out an online diagnosis of the event. The first measurements were announced with little reliability for low volatile fission products. In order to improve the safety of nuclear plants and minimize the industrial, ecological and health consequences of a severe accident, it is necessary to develop new reliable measurement systems, operating at the earliest and closest to the emission source of fission products. Through the French program ANR « Projet d'Investissement d'Avenir , the aim of the DECA-PF project (diagnosis of core degradation from fission products measurements) is to monitor in real time the release of the major fission products (krypton, xenon, gaseous forms of iodine and ruthenium) outside the nuclear reactor containment. These products are released at different times during a nuclear accident and at different states of the nuclear core degradation. Thus, monitoring these fission products gives information on the situation inside the containment and helps to apply the Severe Accident Management procedures. Analytical techniques have been proposed and evaluated. The results are discussed here. © The Authors, published by EDP Sciences, 2018.
BibTeX: @conference{Lyoussi2018, author = {Lyoussi, A. and Doizi, D. and Reymond La Ruinaz, S. and Haykal, I. and Manceron, L. and Perrin, A. and Boudon, V. and Vander Auwera, J. and Tchana, F. Kwabia and Faye, M.}, title = {Analytical measurements of fission products during a severe nuclear accident}, journal = {EPJ Web of Conferences}, year = {2018}, volume = {170}, note = {All Open Access, Gold Open Access}, doi = {10.1051/epjconf/201817008005} }
Santos L, Herman M, Desouter-Lecomte M and Vaeck N (2018), "Rovibrational laser control targeting a dark state in acetylene. Simulation in the Ns = 1, Nr = 5 polyad", Molecular Physics. Vol. 116(17), pp. 2213 – 2225. [Abstract] [BibTeX] [DOI]
Abstract: Optimal control theory in the Liouville space is used to perform rovibrational control by means of a laser pulse in a polyad of acetylene in order to populate a dark vibrational state. The initial mixed state is a truncated Boltzmann distribution of rotational levels from J=27 to J=31 of the ground vibrational state. The target state is a rotational equidistribution of levels ranging from J=28 to J=32 of the first excited vibrational dark state including quanta of energy in each bending modes, with positive vibrational angular momenta. The simulation is performed by using a manifold of eigenstates of a full-dimensional Hamiltonian calibrated by high precision spectroscopy known as the global acetylene Hamiltonian [B. Amyay et al., J. Chem. Phys. 131, 114301 (2009)]. The control is successful as an Uhlmann's fidelity of 0.98 is reached. © 2018, © 2018 Informa UK Limited, trading as Taylor & Francis Group.
BibTeX: @article{Santos2018, author = {Santos, L. and Herman, M. and Desouter-Lecomte, M. and Vaeck, N.}, title = {Rovibrational laser control targeting a dark state in acetylene. Simulation in the Ns = 1, Nr = 5 polyad}, journal = {Molecular Physics}, year = {2018}, volume = {116}, number = {17}, pages = {2213 – 2225}, doi = {10.1080/00268976.2018.1469797} }
Vandaele AC, Lopez-Moreno J-J, Patel M, Bellucci G, Daerden F, Ristic B, Robert S, Thomas IR, Wilquet V, Allen M, Alonso-Rodrigo G, Altieri F, Aoki S, Bolsée D, Clancy T, Cloutis E, Depiesse C, Drummond R, Fedorova A, Formisano V, Funke B, González-Galindo F, Geminale A, Gérard J-C, Giuranna M, Hetey L, Ignatiev N, Kaminski J, Karatekin O, Kasaba Y, Leese M, Lefèvre F, Lewis SR, López-Puertas M, López-Valverde M, Mahieux A, Mason J, McConnell J, Mumma M, Neary L, Neefs E, Renotte E, Rodriguez-Gomez J, Sindoni G, Smith M, Stiepen A, Trokhimovsky A, Vander Auwera J, Villanueva G, Viscardy S, Whiteway J, Willame Y, Wolff M, Patel M, D’aversa E, Fussen D, Garcia-Comas M, Hewson W, McConnel J, Novak R, Oliva F, Piccialli A, Aparicio Del Moral B, Barzin P, Benmoussa A, Berkenbosch S, Biondi D, Bonnewijn S, Candini GP, Clairquin R, Cubas J, De-Lanoye S, Giordanengo B, Gissot S, Gomez A, Maes J, Mazy E, Mazzoli A, Meseguer J, Morales R, Orban A, Pastor-Morales MDC, Perez-Grande I, Queirolo C, Saggin B, Samain V, Sanz Andres A, Sanz R, Simar J-F, Thibert T and Zafra JJ (2018), "NOMAD, an Integrated Suite of Three Spectrometers for the ExoMars Trace Gas Mission: Technical Description, Science Objectives and Expected Performance", Space Science Reviews. Vol. 214(5) [Abstract] [BibTeX] [DOI]
Abstract: The NOMAD (“Nadir and Occultation for MArs Discovery”) spectrometer suite on board the ExoMars Trace Gas Orbiter (TGO) has been designed to investigate the composition of Mars’ atmosphere, with a particular focus on trace gases, clouds and dust. The detection sensitivity for trace gases is considerably improved compared to previous Mars missions, compliant with the science objectives of the TGO mission. This will allow for a major leap in our knowledge and understanding of the Martian atmospheric composition and the related physical and chemical processes. The instrument is a combination of three spectrometers, covering a spectral range from the UV to the mid-IR, and can perform solar occultation, nadir and limb observations. In this paper, we present the science objectives of the instrument and explain the technical principles of the three spectrometers. We also discuss the expected performance of the instrument in terms of spatial and temporal coverage and detection sensitivity. © 2018, The Author(s).
BibTeX: @article{Vandaele2018, author = {Vandaele, Ann Carine and Lopez-Moreno, J.-J. and Patel, M.R. and Bellucci, Giancarlo and Daerden, Frank and Ristic, Bojan and Robert, Séverine and Thomas, Ian R. and Wilquet, Valerie and Allen, Mark and Alonso-Rodrigo, Gustavo and Altieri, Francesca and Aoki, Shohei and Bolsée, David and Clancy, Todd and Cloutis, Edward and Depiesse, Cédric and Drummond, Rachel and Fedorova, Anna and Formisano, Vittorio and Funke, Bernd and González-Galindo, F. and Geminale, Anna and Gérard, Jean-Claude and Giuranna, Marco and Hetey, Laszlo and Ignatiev, Nicolai and Kaminski, Jacek and Karatekin, Ozgur and Kasaba, Yasumasa and Leese, Mark and Lefèvre, Franck and Lewis, Stephen R. and López-Puertas, Manuel and López-Valverde, Miguel and Mahieux, Arnaud and Mason, Jon and McConnell, J. and Mumma, Mike and Neary, Lori and Neefs, Eddy and Renotte, Etienne and Rodriguez-Gomez, Julio and Sindoni, Giuseppe and Smith, Mike and Stiepen, Arnaud and Trokhimovsky, Alexander and Vander Auwera, Jean and Villanueva, Geronimo and Viscardy, Sébastien and Whiteway, Jim and Willame, Yannick and Wolff, Mike and Patel, Manish and D’aversa, Emiliano and Fussen, Didier and Garcia-Comas, Maya and Hewson, Will and McConnel, Jack and Novak, Robert and Oliva, Fabrizio and Piccialli, Arianna and Aparicio Del Moral, Beatriz and Barzin, Pascal and Benmoussa, Ali and Berkenbosch, Sophie and Biondi, David and Bonnewijn, Sabrina and Candini, Gian Paolo and Clairquin, Roland and Cubas, Javier and De-Lanoye, Sofie and Giordanengo, Boris and Gissot, Samuel and Gomez, Alejandro and Maes, Jeroen and Mazy, Emmanuel and Mazzoli, Alexandra and Meseguer, Jose and Morales, Rafael and Orban, Anne and Pastor-Morales, Maria Del Carmen and Perez-Grande, Isabel and Queirolo, Claudio and Saggin, Bortolino and Samain, Valérie and Sanz Andres, Angel and Sanz, Rosario and Simar, Juan-Felipe and Thibert, Tanguy and Zafra, Jose Jeronimo}, title = {NOMAD, an Integrated Suite of Three Spectrometers for the ExoMars Trace Gas Mission: Technical Description, Science Objectives and Expected Performance}, journal = {Space Science Reviews}, year = {2018}, volume = {214}, number = {5}, note = {All Open Access, Hybrid Gold Open Access}, doi = {10.1007/s11214-018-0517-2} }
Vander Auwera J, Reymond-Laruinaz S, Boudon V, Doizi D and Manceron L (2018), "Line intensity measurements and analysis in the ν3 band of ruthenium tetroxide", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 204, pp. 103 – 111. [Abstract] [BibTeX] [DOI]
Abstract: Ruthenium tetroxide (RuO4) is a heavy tetrahedral molecule characterized by an unusual volatility near ambient temperature. Because of its chemical toxicity and the radiological impact of its 103Ru and 106Ru isotopologues, the possible remote sensing of this compound in the atmosphere has renewed interest in its spectroscopic properties. The present contribution is the first investigation dealing with high-resolution line-by-line intensity measurements for the strong fundamental band observed near 10 μm, associated with the excitation of the infrared active stretching mode ν3. It relies on new, high resolution FTIR spectra recorded at room temperature, using a specially constructed cell and an isotopically pure sample of 102Ru16O4. Relying on an effective Hamiltonian and associated effective dipole moment [S Reymond–Laruinaz et al, J Mol Spectrosc 2015;315:46–54], the measured line intensities were assigned and dipole moment parameters determined. A HITRAN-formatted frequency and intensity line list was generated. © 2017 Elsevier Ltd
BibTeX: @article{VanderAuwera2018a, author = {Vander Auwera, J. and Reymond-Laruinaz, S. and Boudon, V. and Doizi, D. and Manceron, L.}, title = {Line intensity measurements and analysis in the ν3 band of ruthenium tetroxide}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2018}, volume = {204}, pages = {103 – 111}, note = {All Open Access, Green Open Access}, doi = {10.1016/j.jqsrt.2017.09.016} }
Vander Auwera J and Vanfleteren T (2018), "Line positions and intensities in the 7400–8600 cm−1 region of the ammonia spectrum "*, Molecular Physics. Vol. 116(23-24), pp. 3621 – 3630. [Abstract] [BibTeX] [DOI]
Abstract: The positions and intensities of 1936 lines observed in the range 7400–8600 cm−1 of two absorption spectra of ammonia recorded at high resolution using Fourier transform spectroscopy are reported. The accuracy of these line positions is estimated to range from 0.001 to 0.002 cm−1 from the lower to the upper limits of the spectral range considered, while the accuracy of the line intensities is estimated to be around 10% or better. Also reported are less-accurately measured positions and intensities of 1985 lines retrieved from these two spectra or from only one of them. These results are compared with the data measured recently in a spectrum recorded in 1980 at the Kitt Peak National Solar Observatory [Barton et al., J. Mol. Spectrosc. 325, 7 (2016)] and provided in HITRAN 2016, as well as line positions and intensities measured in this work in the same Kitt Peak spectrum. © 2018, © 2018 Informa UK Limited, trading as Taylor & Francis Group.
BibTeX: @article{VanderAuwera2018, author = {Vander Auwera, J. and Vanfleteren, T.}, title = {Line positions and intensities in the 7400–8600 cm−1 region of the ammonia spectrum* }, journal = {Molecular Physics}, year = {2018}, volume = {116}, number = {23-24}, pages = {3621 – 3630}, note = {All Open Access, Green Open Access}, doi = {10.1080/00268976.2018.1467054} }
Alkadrou A, Bourgeois M-T, Rotger M, Boudon V and Vander Auwera J (2017), "Corrigendum to “Global frequency and intensity analysis of the ν10/ν7/ν4/ν12 band system of 12C2H4 at 10 μm using the D2 h top data system” (Journal of Quantitative Spectroscopy and Radiative Transfer (2017) 190 (88) (S0022407315303162) (10.1016/j.jqsrt.2016.05.024))", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 190, pp. 88. [Abstract] [BibTeX] [DOI]
Abstract: This corrigendum provides a new version of one of the 3 supplementary data files associated with the article A. Alkadrou et al., J. Quant. Spectrosc. Radiat. Transf. 182 (2016) 158–171, namely the HITRAN-formatted linelist generated as described in section 5 of the article. Indeed, the Ka and Kc labels of the upper levels of a number of transitions belonging to the ν10, ν7 and ν4 bands listed in this supplementary data file were found to be incorrect. The linelist provided with this corrigendum corrects these erroneous assignments, and provides Ka and Kc labels for all the upper levels. © 2017 Elsevier Ltd
BibTeX: @article{Alkadrou2017, author = {Alkadrou, A. and Bourgeois, M.-T. and Rotger, M. and Boudon, V. and Vander Auwera, J.}, title = {Corrigendum to “Global frequency and intensity analysis of the ν10/ν7/ν4/ν12 band system of 12C2H4 at 10 μm using the D2 h top data system” (Journal of Quantitative Spectroscopy and Radiative Transfer (2017) 190 (88) (S0022407315303162) (10.1016/j.jqsrt.2016.05.024))}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2017}, volume = {190}, pages = {88}, doi = {10.1016/j.jqsrt.2017.01.007} }
Fusina L, Di Lonardo G, Canè E, Predoi-Cross A, Rozario H and Herman M (2017), "The high resolution spectrum of 15NH3 in the far-infrared: Rotation-inversion transitions in the ground, v2=1, 2 and v4=1 states", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 203, pp. 417 – 424. [Abstract] [BibTeX] [DOI]
Abstract: The high resolution spectrum of 15NH3 has been recorded at unapodized resolution of 0.00096 cm−1 in the region 60–600 cm−1 using the Bruker IFS 125 Fourier transform spectrometer located at the far-infrared beam-line, Canadian Light Source. We report on the observation and analysis of the rotation-inversion spectrum in the ground, v2=1, 2 and v4=1 states. All the rotation-inversion transitions in the ground state together with the pure inversion transitions present in the literature were fitted simultaneously on the basis of a rotation-inversion Hamiltonian which includes distortion constants up to the 12th power in the angular momentum and the Δk=±3 and Δk=±6 interaction terms. A set of effective parameters was also obtained for the v2=1 state adopting the same theoretical model. For the v2=2 and v4=1 states only a list of observed transitions is reported. The wavenumbers of all the assigned transitions were compared with their theoretically predicted values [S.N. Yurchenko, J. Quant. Spectrosc. Radiat. Transf., 2015, 152, 28]. The present results noticeably improve the wavenumber line list in the HITRAN data base [L. S. Rothman et al. J. Quant. Spectrosc. Radiat. Transf.,2013, 130, 4]. © 2017 Elsevier Ltd
BibTeX: @article{Fusina2017, author = {Fusina, Luciano and Di Lonardo, Gianfranco and Canè, Elisabetta and Predoi-Cross, Adriana and Rozario, Hoimonti and Herman, Michel}, title = {The high resolution spectrum of 15NH3 in the far-infrared: Rotation-inversion transitions in the ground, v2=1, 2 and v4=1 states}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2017}, volume = {203}, pages = {417 – 424}, doi = {10.1016/j.jqsrt.2017.01.021} }
Gordon I, Rothman L, Hill C, Kochanov R, Tan Y, Bernath P, Birk M, Boudon V, Campargue A, Chance K, Drouin B, Flaud J-M, Gamache R, Hodges J, Jacquemart D, Perevalov V, Perrin A, Shine K, Smith M-A, Tennyson J, Toon G, Tran H, Tyuterev V, Barbe A, Császár A, Devi V, Furtenbacher T, Harrison J, Hartmann J-M, Jolly A, Johnson T, Karman T, Kleiner I, Kyuberis A, Loos J, Lyulin O, Massie S, Mikhailenko S, Moazzen-Ahmadi N, Müller H, Naumenko O, Nikitin A, Polyansky O, Rey M, Rotger M, Sharpe S, Sung K, Starikova E, Tashkun S, Auwera JV, Wagner G, Wilzewski J, Wcisło P, Yu S and Zak E (2017), "The HITRAN2016 molecular spectroscopic database", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 203, pp. 3 – 69. [Abstract] [BibTeX] [DOI]
Abstract: This paper describes the contents of the 2016 edition of the HITRAN molecular spectroscopic compilation. The new edition replaces the previous HITRAN edition of 2012 and its updates during the intervening years. The HITRAN molecular absorption compilation is composed of five major components: the traditional line-by-line spectroscopic parameters required for high-resolution radiative-transfer codes, infrared absorption cross-sections for molecules not yet amenable to representation in a line-by-line form, collision-induced absorption data, aerosol indices of refraction, and general tables such as partition sums that apply globally to the data. The new HITRAN is greatly extended in terms of accuracy, spectral coverage, additional absorption phenomena, added line-shape formalisms, and validity. Moreover, molecules, isotopologues, and perturbing gases have been added that address the issues of atmospheres beyond the Earth. Of considerable note, experimental IR cross-sections for almost 300 additional molecules important in different areas of atmospheric science have been added to the database. The compilation can be accessed through www.hitran.org. Most of the HITRAN data have now been cast into an underlying relational database structure that offers many advantages over the long-standing sequential text-based structure. The new structure empowers the user in many ways. It enables the incorporation of an extended set of fundamental parameters per transition, sophisticated line-shape formalisms, easy user-defined output formats, and very convenient searching, filtering, and plotting of data. A powerful application programming interface making use of structured query language (SQL) features for higher-level applications of HITRAN is also provided. © 2017
BibTeX: @article{Gordon2017, author = {Gordon, I.E. and Rothman, L.S. and Hill, C. and Kochanov, R.V. and Tan, Y. and Bernath, P.F. and Birk, M. and Boudon, V. and Campargue, A. and Chance, K.V. and Drouin, B.J. and Flaud, J.-M. and Gamache, R.R. and Hodges, J.T. and Jacquemart, D. and Perevalov, V.I. and Perrin, A. and Shine, K.P. and Smith, M.-A.H. and Tennyson, J. and Toon, G.C. and Tran, H. and Tyuterev, V.G. and Barbe, A. and Császár, A.G. and Devi, V.M. and Furtenbacher, T. and Harrison, J.J. and Hartmann, J.-M. and Jolly, A. and Johnson, T.J. and Karman, T. and Kleiner, I. and Kyuberis, A.A. and Loos, J. and Lyulin, O.M. and Massie, S.T. and Mikhailenko, S.N. and Moazzen-Ahmadi, N. and Müller, H.S.P. and Naumenko, O.V. and Nikitin, A.V. and Polyansky, O.L. and Rey, M. and Rotger, M. and Sharpe, S.W. and Sung, K. and Starikova, E. and Tashkun, S.A. and Auwera, J. Vander and Wagner, G. and Wilzewski, J. and Wcisło, P. and Yu, S. and Zak, E.J.}, title = {The HITRAN2016 molecular spectroscopic database}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2017}, volume = {203}, pages = {3 – 69}, note = {All Open Access, Hybrid Gold Open Access}, doi = {10.1016/j.jqsrt.2017.06.038} }
Hartmann J-M, Vander Auwera J, Boulet C, Birot M, Dourges M-A, Toupance T, El Hamzaoui H, Ausset P, Carré Y, Kocon L, Capoen B and Bouazaoui M (2017), "Infrared absorption by molecular gases to probe porous materials and comparisons with other techniques", Microporous and Mesoporous Materials. Vol. 237, pp. 31 – 37. [Abstract] [BibTeX] [DOI]
Abstract: Infrared transmission spectra of several molecular gases inside three porous silica samples with pore sizes ranging from 7 nm to several tens of nm have been recorded with a Fourier transform spectrometer. Their analysis shows that consistent values of the percentage of open porosity and average pore size can be retrieved from these non intrusive nor destructive optical measurements. The samples have also been characterized using mercury intrusion/extrusion and the nitrogen sorption method. The results of these different probing techniques are in good agreement when the methods used are adapted to the involved pore size. This consistency demonstrates that light absorption by confined gases is a valuable porosimetry tool. © 2016 Elsevier Inc.
BibTeX: @article{Hartmann2017, author = {Hartmann, J.-M. and Vander Auwera, J. and Boulet, C. and Birot, M. and Dourges, M.-A. and Toupance, T. and El Hamzaoui, H. and Ausset, P. and Carré, Y. and Kocon, L. and Capoen, B. and Bouazaoui, M.}, title = {Infrared absorption by molecular gases to probe porous materials and comparisons with other techniques}, journal = {Microporous and Mesoporous Materials}, year = {2017}, volume = {237}, pages = {31 – 37}, doi = {10.1016/j.micromeso.2016.09.014} }
Hashemi R, Dudaryonok A, Lavrentieva N, Vandaele A, Vander Auwera J, Nikitin A, Tyuterev V, Sung K, Smith M, Devi V and Predoi-Cross A (2017), "Fourier Transform Spectroscopy of two trace gases namely Methane and Carbon monoxide for planetary and atmospheric research application", Journal of Physics: Conference Series. Vol. 810(1) [Abstract] [BibTeX] [DOI]
Abstract: Two atmospheric trace gases, namely methane and carbon monoxide have been considered in this study. Fourier transform absorption spectra of the 2-0 band of 12C16O mixed with CO2 have been recorded at total pressures from 156 to 1212 hPa and at 4 different temperatures between 240 K and 283 K. CO2 pressure-induced line broadening and line shift coefficients, and the associated temperature dependence have been measured in an multi-spectrum non-linear least squares analysis using Voigt profiles with an asymmetric profile due to line mixing. The measured CO2-broadening and CO2-shift parameters were compared with theoretical values, calculated by collaborators. In addition, the CO2-broadening and shift coefficients have been calculated for individual temperatures using the Exponential Power Gap (EPG) semi-empirical method. We also discuss the retrieved line shape parameters for Methane transitions in the spectral range known as the Methane Octad. We used high resolution spectra of pure methane and of dilute mixtures of methane in dry air, recorded with high signal to noise ratio at temperatures between 148 K and room temperature using the Bruker IFS 125 HR Fourier transform spectrometer (FTS) at the Jet Propulsion Laboratory, Pasadena, California. Theoretical calculations for line parameters have been performed and the results are compared with the previously published values and with the line parameters available in the GEISA2015 [1] and HITRAN2012 [2] databases. © Published under licence by IOP Publishing Ltd.
BibTeX: @conference{Hashemi2017, author = {Hashemi, R. and Dudaryonok, A.S. and Lavrentieva, N.N. and Vandaele, A.C. and Vander Auwera, J. and Nikitin, A.V. and Tyuterev, V.I.G. and Sung, K. and Smith, M.A.H. and Devi, V.M. and Predoi-Cross, A.}, title = {Fourier Transform Spectroscopy of two trace gases namely Methane and Carbon monoxide for planetary and atmospheric research application}, journal = {Journal of Physics: Conference Series}, year = {2017}, volume = {810}, number = {1}, note = {All Open Access, Gold Open Access}, doi = {10.1088/1742-6596/810/1/012008} }
Vanfleteren T, Földes T, Herman M, Liévin J, Loreau J and Coudert LH (2017), "Experimental and theoretical investigations of H2O-Ar", Journal of Chemical Physics. Vol. 147(1) [Abstract] [BibTeX] [DOI]
Abstract: We have used continuous-wave cavity ring-down spectroscopy to record the spectrum of H2O-Ar in the 2OH excitation range of H2O. 24 sub-bands have been observed. Their rotational structure (Trot = 12 K) is analyzed and the lines are fitted separately for ortho and para species together with microwave and far infrared data from the literature, with a unitless standard deviation σ=0.98 and 1.31, respectively. Their vibrational analysis is supported by a theoretical input based on an intramolecular potential energy surface obtained through ab initio calculations and computation of the rotational energy of sub-states of the complex with the water monomer in excited vibrational states up to the first hexad. For the ground and (010) vibrational states, the theoretical results agree well with experimental energies and rotational constants in the literature. For the excited vibrational states of the first hexad, they guided the assignment of the observed sub-bands. The upper state vibrational predissociation lifetime is estimated to be 3 ns from observed spectral linewidths. © 2017 Author(s).
BibTeX: @article{Vanfleteren2017, author = {Vanfleteren, Thomas and Földes, Tomas and Herman, Michel and Liévin, Jacques and Loreau, Jérôme and Coudert, Laurent H.}, title = {Experimental and theoretical investigations of H2O-Ar}, journal = {Journal of Chemical Physics}, year = {2017}, volume = {147}, number = {1}, doi = {10.1063/1.4990738} }
Vanfleteren T, Földes T, Rizopoulos A and Herman M (2017), "Overtone, 2OH spectroscopy of H2O[sbnd]Kr", Journal of Molecular Spectroscopy. Vol. 342, pp. 92 – 99. [Abstract] [BibTeX] [DOI]
Abstract: We have used continuous-wave cavity ring-down spectroscopy to record the spectrum of H2O[sbnd]Kr in the 2OH excitation range of H2O. 11 sub-bands have been observed for the main krypton isotope, 84 Kr. Their rotational structure (Trot=18 K) is analyzed and the lines fitted together with literature microwave data, with a unitless standard deviation σ=0.86 and 1.32 for ortho and para species, respectively. 4 more sub-bands are observed for the three other isotopes and are also analyzed. The upper state vibrational predissociation lifetime is estimated to 4 ns from observed spectral linewidths. © 2017 Elsevier Inc.
BibTeX: @article{Vanfleteren2017a, author = {Vanfleteren, Thomas and Földes, Tomas and Rizopoulos, Athéna and Herman, Michel}, title = {Overtone, 2OH spectroscopy of H2O[sbnd]Kr}, journal = {Journal of Molecular Spectroscopy}, year = {2017}, volume = {342}, pages = {92 – 99}, note = {All Open Access, Bronze Open Access}, doi = {10.1016/j.jms.2017.06.010} }
Alkadrou A, Bourgeois M-T, Rotger M, Boudon V and Vander Auwera J (2016), "Global frequency and intensity analysis of the ν10/ν7/ν4/ν12 band system of 12C2H4 at 10 μm using the D2h Top Data System", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 182, pp. 158 – 171. [Abstract] [BibTeX] [DOI]
Abstract: A global frequency and intensity analysis of the infrared tetrad of 12C2H4 located in the 600-1500cm-1 region was carried out using the tensorial formalism developed in Dijon for X2Y4 asymmetric-top molecules. It relied on spectroscopic information available in the literature and retrieved from high-resolution Fourier transform infrared spectra recorded in Brussels in the frame of either the present or previous work. In particular, 645 and 131 line intensities have been respectively measured for the weak ν10 and ν4 bands. Including the Coriolis interactions affecting the upper vibrational levels 101, 71, 41 and 121, a total of 10 757 line positions and 1645 line intensities have been assigned and fitted with global root mean square deviations of 2.6×10-4cm-1 and 2.5%, respectively. Relying on the results of the present work and available in the literature, a list of parameters for 65 776 lines in the ν10, ν7, ν4 and ν12 bands of 12C2H4 was generated. To the best of our knowledge, this is the first time that a global intensity analysis is carried out in this range of the ethylene spectrum. © 2016 Elsevier Ltd.
BibTeX: @article{Alkadrou2016, author = {Alkadrou, A. and Bourgeois, M.-T. and Rotger, M. and Boudon, V. and Vander Auwera, J.}, title = {Global frequency and intensity analysis of the ν10/ν7/ν4/ν12 band system of 12C2H4 at 10 μm using the D2h Top Data System}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2016}, volume = {182}, pages = {158 – 171}, doi = {10.1016/j.jqsrt.2016.05.024} }
Amyay B, Fayt A, Herman M and Vander Auwera J (2016), "Vibration-rotation spectroscopic database on acetylene, X1Σg+ (12C2H2)", Journal of Physical and Chemical Reference Data. Vol. 45(2) [Abstract] [BibTeX] [DOI]
Abstract: A complete set of calculated vibration-rotation energies of 12C2H2 (X1Σg+) is provided for all vibrational states up to 13 000 cm-1 and some at higher energies, with rotational (J) and vibrational angular momentum (l) quantum numbers such that 0 ≤ J ≤ 100 and 0 ≤ \|l\| ≤ 20, respectively. The calculation is performed using a global effective Hamiltonian and related spectroscopic constants from the literature [B. Amyay et al., J. Mol. Spectrosc. 267, 80 (2011)], based on the polyad model. The numerical values of all related polyad matrix elements are also provided. The model and equations for the Hamiltonian matrix elements are gathered. The experimental acetylene database used for determining the parameters is listed. © 2016 AIP Publishing LLC for the National Institute of Standards and Technology.
BibTeX: @article{Amyay2016a, author = {Amyay, B. and Fayt, A. and Herman, M. and Vander Auwera, J.}, title = {Vibration-rotation spectroscopic database on acetylene, X1Σg+ (12C2H2)}, journal = {Journal of Physical and Chemical Reference Data}, year = {2016}, volume = {45}, number = {2}, doi = {10.1063/1.4947297} }
Amyay B, Louviot M, Pirali O, Georges R, Vander Auwera J and Boudon V (2016), "Global analysis of the high temperature infrared emission spectrum of 12CH4 in the dyad (ν 2/ ν 4) region", Journal of Chemical Physics. Vol. 144(2) [Abstract] [BibTeX] [DOI]
Abstract: We report new assignments of vibration-rotation line positions of methane (12CH4) in the so-called dyad (ν2/ν4) region (1100-1500 cm-1), and the resulting update of the vibration-rotation effective model of methane, previously reported by Nikitin et al. [Phys. Chem. Chem. Phys. 15, 10071 (2013)], up to and including the tetradecad. High resolution (0.01 cm-1) emission spectra of methane have been recorded up to about 1400 K using the high-enthalpy source developed at Institut de Physique de Rennes associated with the Fourier transform spectrometer of the SOLEIL synchrotron facility (AILES beamline). Analysis of these spectra allowed extending rotational assignments in the well-known cold band (dyad-ground state (GS)) and related hot bands in the pentad-dyad system (3000 cm-1) up to Jmax = 30 and 29, respectively. In addition, 8512 new transitions belonging to the octad-pentad (up to J = 28) and tetradecad-octad (up to J = 21) hot band systems were successfully identified. As a result, the MeCaSDa database of methane was significantly improved. The line positions assigned in this work, together with the information available in the literature, were fitted using 1096 effective parameters with a dimensionless standard deviation σ = 2.09. The root mean square deviations dRMS are 3.60 × 10-3 cm-1 for dyad-GS cold band, 4.47 ×10-3 cm-1 for the pentad-dyad, 5.43 × 10-3 cm-1 for the octad-pentad, and 4.70 × 10-3 cm-1 for the tetradecad-octad hot bands. The resulting new line list will contribute to improve opacity and radiative transfer models for hot atmospheres, such as those of hot-Jupiter type exoplanets. © 2016 AIP Publishing LLC.
BibTeX: @article{Amyay2016, author = {Amyay, Badr and Louviot, Maud and Pirali, Olivier and Georges, Robert and Vander Auwera, Jean and Boudon, Vincent}, title = {Global analysis of the high temperature infrared emission spectrum of 12CH4 in the dyad (ν 2/ ν 4) region}, journal = {Journal of Chemical Physics}, year = {2016}, volume = {144}, number = {2}, doi = {10.1063/1.4939521} }
Földes T, Vanfleteren T, Rizopoulos A, Herman M, Vander Auwera J, Softley T, Di Lonardo G and Fusina L (2016), "High-resolution room temperature and jet-cooled spectroscopic investigation of 15NH3 in the ν1+ν3 band region (1.51 μm)", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 179, pp. 112 – 125. [Abstract] [BibTeX] [DOI]
Abstract: Spectra of 99% isotopically pure 15NH3 were recorded using cavity ring-down (CRD, 6567-6639 cm-1) and Fourier transform (FT, 6350-6985 cm-1) spectroscopy under jet cooled and room temperature conditions, respectively. Measured line positions on both data sets improve on literature values, in particular by one order of magnitude for the ν1+ν3 band. A room temperature list of line positions, with approximate line intensities, is provided, much more complete and precise than presently available. Line broadening effects in the CRD spectrum allowed lines with J'''- values between 0 and 3 to be identified. Ground state combination differences were used to refine the assignments, further assisted by intensity ratios between the two data sets. Reliable values for J, K and inversion symmetry of the ground state vibrational levels, as well as further information on a/s doublets could be obtained, updating and extending literature assignments. © 2016 Elsevier Ltd.
BibTeX: @article{Foeldes2016, author = {Földes, T. and Vanfleteren, T. and Rizopoulos, A. and Herman, M. and Vander Auwera, J. and Softley, T.P. and Di Lonardo, G. and Fusina, L.}, title = {High-resolution room temperature and jet-cooled spectroscopic investigation of 15NH3 in the ν1+ν3 band region (1.51 μm)}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2016}, volume = {179}, pages = {112 – 125}, doi = {10.1016/j.jqsrt.2016.03.018} }
Hashemi R, Predoi-Cross A, Dudaryonok A, Lavrentieva N, Vandaele A and Vander Auwera J (2016), "CO2 pressure broadening and shift coefficients for the 2–0 band of 12C16O", Journal of Molecular Spectroscopy. Vol. 326, pp. 60 – 72. [Abstract] [BibTeX] [DOI]
Abstract: Fourier transform absorption spectra of the 2–0 band of 12C16O mixed with CO2 have been recorded at total pressures from 156 to 1212 hPa and at 4 different temperatures between 240 K and 283 K. CO2 pressure-induced line broadening and line shift coefficients, and the temperature dependence of the former have been measured including line mixing using a multi-spectrum non-linear least squares fitting technique. Different line shape models have been considered to take into account the Dicke narrowing or speed dependence effects. Measured line-shape parameters were compared with theoretical values, calculated for individual temperatures using a semi-empirical method and the Exponential Power Gap (EPG) law. © 2016 Elsevier Inc.
BibTeX: @article{Hashemi2016, author = {Hashemi, R. and Predoi-Cross, A. and Dudaryonok, A.S. and Lavrentieva, N.N. and Vandaele, A.C. and Vander Auwera, J.}, title = {CO2 pressure broadening and shift coefficients for the 2–0 band of 12C16O}, journal = {Journal of Molecular Spectroscopy}, year = {2016}, volume = {326}, pages = {60 – 72}, doi = {10.1016/j.jms.2016.02.014} }
Herman M, Földes T, Didriche K, Lauzin C and Vanfleteren T (2016), "Overtone spectroscopy of molecular complexes containing small polyatomic molecules", International Reviews in Physical Chemistry. Vol. 35(2), pp. 243 – 295. [Abstract] [BibTeX] [DOI]
Abstract: The literature on the high-resolution spectroscopic investigation of molecular complexes containing small polyatomic species excited in their vibrational overtones is reviewed. They turn out to be complexes containing acetylene, ammonia and water, mainly excited in their 2CH, 2NH and 2OH vibrations, respectively. The majority of results published on these systems was obtained using an instrumental set-up based on cw-cavity ring-down spectroscopy, built in the ‘Laboratoire de Chimie quantique et Photophysique’ at the ‘Université libre de Bruxelles’ (CQP/ULB) and named FANTASIO+, which is described. It allowed retrieving upper state vibrational predissociation lifetimes, which are highlighted together with more results. The sequence of experiments at CQP/ULB prior and along the line of those supporting the investigation of molecular complexes is briefly illustrated. © 2016 Informa UK Limited, trading as Taylor & Francis Group.
BibTeX: @article{Herman2016, author = {Herman, M. and Földes, T. and Didriche, K. and Lauzin, C. and Vanfleteren, T.}, title = {Overtone spectroscopy of molecular complexes containing small polyatomic molecules}, journal = {International Reviews in Physical Chemistry}, year = {2016}, volume = {35}, number = {2}, pages = {243 – 295}, doi = {10.1080/0144235X.2016.1171039} }
Jacquinet-Husson N, Armante R, Scott N, Chédin A, Crépeau L, Boutammine C, Bouhdaoui A, Crevoisier C, Capelle V, Boonne C, Poulet-Crovisier N, Barbe A, Chris Benner D, Boudon V, Brown L, Buldyreva J, Campargue A, Coudert L, Devi V, Down M, Drouin B, Fayt A, Fittschen C, Flaud J-M, Gamache R, Harrison J, Hill C, Hodnebrog Ø, Hu S-M, Jacquemart D, Jolly A, Jiménez E, Lavrentieva N, Liu A-W, Lodi L, Lyulin O, Massie S, Mikhailenko S, Müller H, Naumenko O, Nikitin A, Nielsen C, Orphal J, Perevalov V, Perrin A, Polovtseva E, Predoi-Cross A, Rotger M, Ruth A, Yu S, Sung K, Tashkun S, Tennyson J, Tyuterev V, Vander Auwera J, Voronin B and Makie A (2016), "The 2015 edition of the GEISA spectroscopic database", Journal of Molecular Spectroscopy. Vol. 327, pp. 31 – 72. [Abstract] [BibTeX] [DOI]
Abstract: The GEISA database (Gestion et Etude des Informations Spectroscopiques Atmosphériques: Management and Study of Atmospheric Spectroscopic Information) has been developed and maintained by the ARA/ABC(t) group at LMD since 1974. GEISA is constantly evolving, taking into account the best available spectroscopic data. This paper presents the 2015 release of GEISA (GEISA-2015), which updates the last edition of 2011 and celebrates the 40th anniversary of the database. Significant updates and additions have been implemented in the three following independent databases of GEISA. The “line parameters database” contains 52 molecular species (118 isotopologues) and transitions in the spectral range from 10−6 to 35,877.031 cm−1, representing 5,067,351 entries, against 3,794,297 in GEISA-2011. Among the previously existing molecules, 20 molecular species have been updated. A new molecule (SO3) has been added. HDO, isotopologue of H2O, is now identified as an independent molecular species. Seven new isotopologues have been added to the GEISA-2015 database. The “cross section sub-database” has been enriched by the addition of 43 new molecular species in its infrared part, 4 molecules (ethane, propane, acetone, acetonitrile) are also updated; they represent 3% of the update. A new section is added, in the near-infrared spectral region, involving 7 molecular species: CH3CN, CH3I, CH3O2, H2CO, HO2, HONO, NH3. The “microphysical and optical properties of atmospheric aerosols sub-database” has been updated for the first time since 2003. It contains more than 40 species originating from NCAR and 20 from the ARIA archive of Oxford University. As for the previous versions, this new release of GEISA and associated management software facilities are implemented and freely accessible on the AERIS/ESPRI atmospheric chemistry data center website. © 2016 Elsevier Inc.
BibTeX: @article{JacquinetHusson2016, author = {Jacquinet-Husson, N. and Armante, R. and Scott, N.A. and Chédin, A. and Crépeau, L. and Boutammine, C. and Bouhdaoui, A. and Crevoisier, C. and Capelle, V. and Boonne, C. and Poulet-Crovisier, N. and Barbe, A. and Chris Benner, D. and Boudon, V. and Brown, L.R. and Buldyreva, J. and Campargue, A. and Coudert, L.H. and Devi, V.M. and Down, M.J. and Drouin, B.J. and Fayt, A. and Fittschen, C. and Flaud, J.-M. and Gamache, R.R. and Harrison, J.J. and Hill, C. and Hodnebrog, Ø. and Hu, S.-M. and Jacquemart, D. and Jolly, A. and Jiménez, E. and Lavrentieva, N.N. and Liu, A.-W. and Lodi, L. and Lyulin, O.M. and Massie, S.T. and Mikhailenko, S. and Müller, H.S.P. and Naumenko, O.V. and Nikitin, A. and Nielsen, C.J. and Orphal, J. and Perevalov, V.I. and Perrin, A. and Polovtseva, E. and Predoi-Cross, A. and Rotger, M. and Ruth, A.A. and Yu, S.S. and Sung, K. and Tashkun, S.A. and Tennyson, J. and Tyuterev, Vl.G. and Vander Auwera, J. and Voronin, B.A. and Makie, A.}, title = {The 2015 edition of the GEISA spectroscopic database}, journal = {Journal of Molecular Spectroscopy}, year = {2016}, volume = {327}, pages = {31 – 72}, note = {All Open Access, Bronze Open Access}, doi = {10.1016/j.jms.2016.06.007} }
Jacquinet-Husson N, Flaud J-M, Gamache RR, Predoi-Cross A and Vander Auwera J (2016), "New visions of spectroscopic databases: An introduction to the special issue", Journal of Molecular Spectroscopy. Vol. 326, pp. 1 – 4. [BibTeX] [DOI]
BibTeX: @article{JacquinetHusson2016a, author = {Jacquinet-Husson, Nicole and Flaud, Jean-Marie and Gamache, Robert R. and Predoi-Cross, Adriana and Vander Auwera, J.}, title = {New visions of spectroscopic databases: An introduction to the special issue}, journal = {Journal of Molecular Spectroscopy}, year = {2016}, volume = {326}, pages = {1 – 4}, doi = {10.1016/j.jms.2016.07.006} }
Lyulin O, Vander Auwera J and Campargue A (2016), "The Fourier transform absorption spectrum of acetylene between 8280 and 8700 cm-1", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 177, pp. 234 – 240. [Abstract] [BibTeX] [DOI]
Abstract: High resolution (0.011 cm-1) room temperature (295 K) Fourier transform absorption spectra (FTS) of acetylene have been analyzed in the 8280-8700 cm-1 range dominated by the ν1+ν2+ν3 band at 8512 cm-1. Line positions and intensities were retrieved from FTS spectra recorded at 3.84 and 56.6 hPa. As a result, a list of 1001 lines was constructed with intensities ranging between about 2×10-26 and 10-22 cm/molecule. Comparison with accurate predictions provided by a global effective operator model led to the assignment of 629 12C2H2 lines. In addition, 114 lines of the 13C12CH2 isotopologue were assigned using information available in the literature. The 12C2H2 lines belong to thirteen bands, nine of which being newly reported. The 13C12CH2 lines belong to three bands, the intensities of which being reported for the first time. Spectroscopic parameters of the 12C2H2 upper vibrational levels were derived from band-by-band analyses of the line positions (typical rms are on the order of 0.002 cm-1). Three of the analyzed bands were found to be affected by rovibrational perturbations, which are discussed in the frame of a global effective Hamiltonian. The obtained line parameters are compared with those of the two bands included in the HITRAN 2012 database. © 2015 Elsevier Ltd.
BibTeX: @article{Lyulin2016, author = {Lyulin, O.M. and Vander Auwera, J. and Campargue, A.}, title = {The Fourier transform absorption spectrum of acetylene between 8280 and 8700 cm-1}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2016}, volume = {177}, pages = {234 – 240}, doi = {10.1016/j.jqsrt.2015.11.026} }
Perrin A, Flaud J-M, Ridolfi M, Vander Auwera J and Carlotti M (2016), "MIPAS database: New HNO3 line parameters at 7.6 μm validated with MIPAS satellite measurements", Atmospheric Measurement Techniques. Vol. 9(5), pp. 2067 – 2076. [Abstract] [BibTeX] [DOI]
Abstract: Improved line positions and intensities have been generated for the 7.6 m spectral region of nitric acid. They were obtained relying on a recent reinvestigation of the nitric acid band system at 7.6 m and comparisons of HNO3 volume mixing ratio profiles retrieved from the Michelson Interferometer for Passive Atmospheric Sounding (MIPAS) limb emission radiances in the 11 and 7.6 m domains. This has led to an improved database called MIPAS-2015. Comparisons with available laboratory information (individual line intensities, integrated absorption cross sections, and absorption cross sections) show that MIPAS-2015 provides an improved description of the 7.6 m region of nitric acid. This study should help to improve HNO3 satellite retrievals by allowing measurements to be performed simultaneously in the 11 and 7.6 m micro-windows. In particular, it should be useful to analyze existing MIPAS and IASI spectra as well as spectra to be recorded by the forthcoming Infrared Atmospheric Sounding Interferometer-New Generation (IASI-NG) instrument. © 2016 Author(s).
BibTeX: @article{Perrin2016, author = {Perrin, Agnès and Flaud, Jean-Marie and Ridolfi, Marco and Vander Auwera, Jean and Carlotti, Massimo}, title = {MIPAS database: New HNO3 line parameters at 7.6 μm validated with MIPAS satellite measurements}, journal = {Atmospheric Measurement Techniques}, year = {2016}, volume = {9}, number = {5}, pages = {2067 – 2076}, note = {All Open Access, Gold Open Access}, doi = {10.5194/amt-9-2067-2016} }
Robert S, Vandaele A, Thomas I, Willame Y, Daerden F, Delanoye S, Depiesse C, Drummond R, Neefs E, Neary L, Ristic B, Mason J, Lopez-Moreno J-J, Rodriguez-Gomez J, Patel M, Bellucci G, Patel M, Allen M, Altieri F, Aoki S, Bolsée D, Clancy T, Cloutis E, Fedorova A, Formisano V, Funke B, Fussen D, Garcia-Comas M, Geminale A, Gérard J-C, Gillotay D, Giuranna M, Gonzalez-Galindo F, Igna-Tiev N, Kaminski J, Karatekin O, Kasaba Y, Lefèvre F, Lewis S, López-Puertas M, López-Valverde M, Mahieux A, McConnell J, Mumma M, Novak R, Renotte E, Sindoni G, Smith M, Trokhimovskiy A, Vander AJ, Villanueva G, Viscardy S, Whiteway J, Wilquet V, Wolff M, Alonso-Rodrigo G, Aparicio Del Moral B, Barzin P, Benmoussa A, Berkenbosch S, Biondi D, Bonnewijn S, Candini G, Clairquin R, Cubas J, Giordanengo B, Gissot S, Gomez A, Zafra J-J, Leese M, Maes J, Mazy E, Mazzoli A, Meseguer J, Morales R, Orban A, Pastor-Morales M, Perez-Grande I, Saggin B, Samain V, Sanz AA, Sanz R, Simar J-F and Thibert T (2016), "Expected performances of the NOMAD/ExoMars instrument", Planetary and Space Science. Vol. 124, pp. 94 – 104. [Abstract] [BibTeX] [DOI]
Abstract: NOMAD (Nadir and Occultation for MArs Discovery) is one of the four instruments on board the ExoMars Trace Gas Orbiter, scheduled for launch in March 2016. It consists of a suite of three high-resolution spectrometers - SO (Solar Occultation), LNO (Limb, Nadir and Occultation) and UVIS (Ultraviolet and Visible Spectrometer). Based upon the characteristics of the channels and the values of Signal-to-Noise Ratio obtained from radiometric models discussed in (Vandaele et al., 2015a, 2015b; Thomas et al., 2016), the expected performances of the instrument in terms of sensitivity to detection have been investigated. The analysis led to the determination of detection limits for 18 molecules, namely CO, H 2 O, HDO, C 2 H 2 , C 2 H 4 , C 2 H 6 , H 2 CO, CH 4 , SO 2 , H 2 S, HCl, HCN, HO 2 , NH 3 , N 2 O, NO 2 , OCS, O 3 . NOMAD should have the ability to measure methane concentrations < 25 parts per trillion (ppt) in solar occultation mode, and 11 parts per billion in nadir mode. Occultation detections as low as 10 ppt could be made if spectra are averaged (Drummond et al., 2011). Results have been obtained for all three channels in nadir and in solar occultation. © 2016 The Authors. Published by Elsevier Ltd.
BibTeX: @article{Robert2016, author = {Robert, S. and Vandaele, A.C. and Thomas, I. and Willame, Y. and Daerden, F. and Delanoye, S. and Depiesse, C. and Drummond, R. and Neefs, E. and Neary, L. and Ristic, B. and Mason, J. and Lopez-Moreno, J.-J. and Rodriguez-Gomez, J. and Patel, M.R. and Bellucci, G. and Patel, M. and Allen, M. and Altieri, F. and Aoki, S. and Bolsée, D. and Clancy, T. and Cloutis, E. and Fedorova, A. and Formisano, V. and Funke, B. and Fussen, D. and Garcia-Comas, M. and Geminale, A. and Gérard, J.-C. and Gillotay, D. and Giuranna, M. and Gonzalez-Galindo, F. and Igna-Tiev, N. and Kaminski, J. and Karatekin, O. and Kasaba, Y. and Lefèvre, F. and Lewis, S. and López-Puertas, M. and López-Valverde, M. and Mahieux, A. and McConnell, J. and Mumma, M. and Novak, R. and Renotte, E. and Sindoni, G. and Smith, M. and Trokhimovskiy, A. and Vander, Auwera J. and Villanueva, G. and Viscardy, S. and Whiteway, J. and Wilquet, V. and Wolff, M. and Alonso-Rodrigo, G. and Aparicio Del Moral, B. and Barzin, P. and Benmoussa, A. and Berkenbosch, S. and Biondi, D. and Bonnewijn, S. and Candini, G. and Clairquin, R. and Cubas, J. and Giordanengo, B. and Gissot, S. and Gomez, A. and Zafra, J.-J. and Leese, M. and Maes, J. and Mazy, E. and Mazzoli, A. and Meseguer, J. and Morales, R. and Orban, A. and Pastor-Morales, M. and Perez-Grande, I. and Saggin, B. and Samain, V. and Sanz, Andres A. and Sanz, R. and Simar, J.-F. and Thibert, T.}, title = {Expected performances of the NOMAD/ExoMars instrument}, journal = {Planetary and Space Science}, year = {2016}, volume = {124}, pages = {94 – 104}, note = {All Open Access, Hybrid Gold Open Access}, doi = {10.1016/j.pss.2016.03.003} }
Thomas I, Vandaele A, Robert S, Neefs E, Drummond R, Daerden F, Delanoye S, Ristic B, Berkenbosch S, Clairquin R, Maes J, Bonnewijn S, Depiesse C, Mahieux A, Trompet L, Neary L, Willame Y, Wilquet V, Nevejans D, Aballea L, Moelans W, De Vos L, Lesschaeve S, Van Vooren N, Lopez-Moreno J-J, Patel M, Bellucci G, Allen M, Altieri F, Aoki S, Bolsée D, Clancy T, Cloutis E, Fedorova A, Formisano V, Funke B, Fussen D, Garcia-Comas M, Geminale A, Gérard J-C, Gillotay D, Giuranna M, Gonzalez-Galindo F, Ignatiev N, Kaminski J, Karatekin O, Kasaba Y, Lefèvre F, Lewis S, López-Puertas M, López-Valverde M, Mason J, McConnell J, Mumma M, Novak R, Renotte E, Sindoni G, Smith M, Trokhimovsky S, Vander Auwera J, Villanueva G, Whiteway J, Wolff M, Alonso-Rodrigo G, Aparicio Del Moral B, Barzin P, BenMoussa A, Biondi D, Candini GP, Cubas J, Giordanengo B, Gissot S, Gomez A, Zafra J-J, Leese M, Mazy E, Mazzoli A, Meseguer J, Morales R, Orban A, Pastor-Morales MDC, Perez-Grande I, Rodriguez-Gomez J, Saggin B, Samain V, Sanz Andres A, Sanz R, Simar J-F and Thibert T (2016), "Optical and radiometric models of the NOMAD instrument Part II: The infrared channels - SO and LNO", Optics Express. Vol. 24(4), pp. 3790 – 3805. [Abstract] [BibTeX] [DOI]
Abstract: NOMAD is a suite of three spectrometers that will be launched in 2016 as part of the joint ESA-Roscosmos ExoMars Trace Gas Orbiter mission. The instrument contains three channels that cover the IR and UV spectral ranges and can perform solar occultation, nadir and limb observations, to detect and map a wide variety of Martian atmospheric gases and trace species. Part I of this work described the models of the UVIS channel; in this second part, we present the optical models representing the two IR channels, SO (Solar Occultation) and LNO (Limb, Nadir and Occultation), and use them to determine signal to noise ratios (SNRs) for many expected observational cases. In solar occultation mode, both the SO and LNO channel exhibit very high SNRs >5000. SNRs of around 100 were found for the LNO channel in nadir mode, depending on the atmospheric conditions, Martian surface properties, and observation geometry. © 2016 Optical Society of America.
BibTeX: @article{Thomas2016, author = {Thomas, I.R. and Vandaele, A.C. and Robert, S. and Neefs, E. and Drummond, R. and Daerden, F. and Delanoye, S. and Ristic, B. and Berkenbosch, S. and Clairquin, R. and Maes, J. and Bonnewijn, S. and Depiesse, C. and Mahieux, A. and Trompet, L. and Neary, L. and Willame, Y. and Wilquet, V. and Nevejans, D. and Aballea, L. and Moelans, W. and De Vos, L. and Lesschaeve, S. and Van Vooren, N. and Lopez-Moreno, J.-J. and Patel, M.R. and Bellucci, G. and Allen, Mark and Altieri, Francesca and Aoki, Shohei and Bolsée, David and Clancy, Todd and Cloutis, Edward and Fedorova, Anna and Formisano, Vittorio and Funke, Bernd and Fussen, Didier and Garcia-Comas, Maya and Geminale, Anna and Gérard, Jean-Claude and Gillotay, Didier and Giuranna, Marco and Gonzalez-Galindo, Francisco and Ignatiev, Nicolai and Kaminski, Jacek and Karatekin, Ozgur and Kasaba, Yasumasa and Lefèvre, Franck and Lewis, Stephen and López-Puertas, Manuel and López-Valverde, Miguel and Mason, Jon and McConnell, Jack and Mumma, Mike and Novak, Robert and Renotte, Etienne and Sindoni, Giuseppe and Smith, Mike and Trokhimovsky, Sacha and Vander Auwera, Jean and Villanueva, Geronimo and Whiteway, Jim and Wolff, Mike and Alonso-Rodrigo, Gustavo and Aparicio Del Moral, Beatriz and Barzin, Pascal and BenMoussa, Ali and Biondi, David and Candini, Gian Paolo and Cubas, Javier and Giordanengo, Boris and Gissot, Samuel and Gomez, Alejandro and Zafra, Jose-Jeronimo and Leese, Mark and Mazy, Emmanuel and Mazzoli, Alexandra and Meseguer, Jose and Morales, Rafael and Orban, Anne and Pastor-Morales, Maria Del Carmen and Perez-Grande, Isabel and Rodriguez-Gomez, Julio and Saggin, Bortolino and Samain, Valérie and Sanz Andres, Angel and Sanz, Rosario and Simar, Juan-Felipe and Thibert, Tanguy}, title = {Optical and radiometric models of the NOMAD instrument Part II: The infrared channels - SO and LNO}, journal = {Optics Express}, year = {2016}, volume = {24}, number = {4}, pages = {3790 – 3805}, note = {All Open Access, Gold Open Access}, doi = {10.1364/OE.24.003790} }
Vander Auwera J, Boulet C, Carré Y, Kocon L and Hartmann J-M (2016), "Confinement-induced infrared absorption by H2 and N2 gases in a porous silica aerogel", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 182, pp. 193 – 198. [Abstract] [BibTeX] [DOI]
Abstract: Transmission spectra in the fundamental bands of H2 and N2 gas inside the pores of a silica aerogel sample were recorded at room temperature and for several pressures using a Fourier transform spectrometer. They first show that, as the absorption is proportional to the pressure, it is due to the interactions of the molecules with the inner surfaces of the pores and not to the dipole induced during gas-phase molecule-molecule collisions. Furthermore, the analysis of the widths and areas of the observed absorption structures indicate that, for the considered aerogel sample, most of the absorption is likely due to "free" molecules moving within the pores with a weak contribution of adsorbed molecules. © 2016 Elsevier Ltd.
BibTeX: @article{VanderAuwera2016, author = {Vander Auwera, J. and Boulet, C. and Carré, Y. and Kocon, L. and Hartmann, J.-M.}, title = {Confinement-induced infrared absorption by H2 and N2 gases in a porous silica aerogel}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2016}, volume = {182}, pages = {193 – 198}, doi = {10.1016/j.jqsrt.2016.05.032} }
Földes T, Lauzin C, Vanfleteren T, Herman M, Liévin J and Didriche K (2015), "High-resolution, near-infrared CW-CRDS, and ab initio investigations of N2O-HDO", Molecular Physics. Vol. 113(5), pp. 473 – 482. [Abstract] [BibTeX] [DOI]
Abstract: We have investigated the N2O-HDO molecular complex using ab initio calculations at the CCSD(T)-F12a/aug-cc-pVTZ level of theory and using cavity ring-down spectroscopy to probe an HDO/N2O/Ar supersonic jet around 1.58 m. A single a-type vibrational band was observed, 13 cm-1 redshifted compared to the OH+OD excited band in HDO, and 173 vibration-rotation lines were assigned (Trot ≈ 20 K). A weighted fit of existing microwave and present near infrared (NIR) data was achieved using a standard Watson's Hamiltonian (σ = 1.26), producing ground and excited states rotational constants. The comparison of the former with those calculated ab initio suggests a planar geometry in which the OD rather than the OH bond in water is almost parallel to NNO. The equilibrium geometry and dissociation energy (De = -11.7 kJ/mol) of the water-nitrous oxide complex were calculated. The calculations further demonstrate and allow characterising another minimum, 404 cm-1 (ΔE0) higher in energy. Harmonic vibrational frequencies and dissociation energies, D0, were calculated for various conformers and isotopic forms of the complex, in both minima. The absence of N2O-D2O from dedicated NIR experiments is reported and discussed. © 2014 Taylor & Francis.
BibTeX: @article{Foeldes2015, author = {Földes, T. and Lauzin, C. and Vanfleteren, T. and Herman, M. and Liévin, J. and Didriche, K.}, title = {High-resolution, near-infrared CW-CRDS, and ab initio investigations of N2O-HDO}, journal = {Molecular Physics}, year = {2015}, volume = {113}, number = {5}, pages = {473 – 482}, doi = {10.1080/00268976.2014.953611} }
Golebiowski D, Földes T, Vanfleteren T, Herman M and Perrin A (2015), "Complementary cavity-enhanced spectrometers to investigate the OH + CH combination band in trans -formic acid", Journal of Chemical Physics. Vol. 143(1) [Abstract] [BibTeX] [DOI]
Abstract: We have used continuous-wave cavity ring-down and femto-Fourier transform-cavity-enhanced absorption spectrometers to record the spectrum of the OH-stretching + CH-stretching (ν1 + ν2) combination band in trans-formic acid, with origin close to 6507 cm-1. They, respectively, allowed resolving and simplifying the rotational structure of the band near its origin under jet-cooled conditions (Trot = 10 K) and highlighting the overview of the band under room temperature conditions. The stronger B-type and weaker A-type subbands close to the band origin could be assigned, as well as the main B-type Q branches. The high-resolution analysis was hindered by numerous, severe perturbations. Rotational constants are reported with, however, limited physical meaning. The ν1 + ν2 transition moment is estimated from relative intensities to be 24°away from the principal b-axis of inertia. © 2015 AIP Publishing LLC.
BibTeX: @article{Golebiowski2015, author = {Golebiowski, D. and Földes, T. and Vanfleteren, T. and Herman, M. and Perrin, A.}, title = {Complementary cavity-enhanced spectrometers to investigate the OH + CH combination band in trans -formic acid}, journal = {Journal of Chemical Physics}, year = {2015}, volume = {143}, number = {1}, doi = {10.1063/1.4923256} }
Lamouroux J, Régalia L, Thomas X, Vander Auwera J, Gamache R and Hartmann J-M (2015), "CO2 line-mixing database and software update and its tests in the 2.1μm and 4.3μm regions", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 151, pp. 88 – 96. [Abstract] [BibTeX] [DOI]
Abstract: An update of the former version of the database and software for the calculation of CO2-air absorption coefficients taking line-mixing into account [Lamouroux et al. J Quant Spectrosc Radiat Transf 2010;111:2321] is described. In this new edition, the data sets were constructed using parameters from the 2012 version of the HITRAN database and recent measurements of line-shape parameters. Among other improvements, speed-dependent profiles can now be used if line-mixing is treated within the first order approximation. This new package is tested using laboratory spectra measured in the 2.1μm and 4.3μm spectral regions for various pressures, temperatures and CO2 concentration conditions. Despite improvements at 4.3μm at room temperature, the conclusions on the quality of this update are more ambiguous at low temperature and in the 2.1μm region. Further tests using laboratory and atmospheric spectra are thus required for the evaluation of the performances of this updated package. © 2014 Elsevier Ltd.
BibTeX: @article{Lamouroux2015, author = {Lamouroux, J. and Régalia, L. and Thomas, X. and Vander Auwera, J. and Gamache, R.R. and Hartmann, J.-M.}, title = {CO2 line-mixing database and software update and its tests in the 2.1μm and 4.3μm regions}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2015}, volume = {151}, pages = {88 – 96}, doi = {10.1016/j.jqsrt.2014.09.017} }
Lyulin O, Vander Auwera J and Campargue A (2015), "The Fourier transform absorption spectrum of acetylene between 7000 and 7500cm-1", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 160, pp. 85 – 93. [Abstract] [BibTeX] [DOI]
Abstract: High resolution (0.011cm-1) room temperature (295K) Fourier transform absorption spectra (FTS) of acetylene have been recorded between 7000 and 7500cm-1. Line parameters (positions, intensities and self broadening coefficients) have been measured using a multispectrum treatment of three FTS spectra, recorded at 3.84, 8.04 and 56.6hPa. As a result, a list of 3788 lines was constructed with intensities ranging between about 10-26 and 10-22cm/molecule. Comparison with accurate predictions provided by a global effective operator model (Lyulin OM, Perevalov VI, Teffo JL, Proc. SPIE 2004;5311:134-43) led to the assignment of 2471 of these lines to 12C2H2. The assigned lines belong to 29 12C2H2 bands, 12 of them being newly reported. Spectroscopic parameters of the upper vibrational levels were derived from band-by-band fits of the line positions (typical rms values are on the order of 0.001cm-1). About half of the analyzed bands were found to be affected by rovibrational perturbations. Line parameters obtained in this work were compared with those available for about 350 transitions in the HITRAN 2012 database. The large set of new data will be valuable to refine the parameters of the global effective Hamiltonian and dipole moments of 12C2H2. © 2015 Elsevier Ltd.
BibTeX: @article{Lyulin2015, author = {Lyulin, O.M. and Vander Auwera, J. and Campargue, A.}, title = {The Fourier transform absorption spectrum of acetylene between 7000 and 7500cm-1}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2015}, volume = {160}, pages = {85 – 93}, doi = {10.1016/j.jqsrt.2015.03.018} }
Santos L, Iacobellis N, Herman M, Perry D, Desouter-Lecomte M and Vaeck N (2015), "A test of optimal laser impulsion for controlling population within the N s = 1, N r = 5 polyad of 12C 2H 2 ", Molecular Physics. Vol. 113(24), pp. 4000 – 4006. [Abstract] [BibTeX] [DOI]
Abstract: Optimal control theory has been employed to populate separately two dark states of the acetylene polyad, Ns = 1 and Nr = 5, by indirect coupling via the ground state. Relevant level energies and transition dipole moments are extracted from the experimental literature. The optimal pulses are rather simple. The evolution of the population is shown for the duration of the control process and also for the field-free evolution that follows the control. One of the dark states appears to be a potential target for realistic experimental investigation because the average population of the Rabi oscillation remains high and decoherence is expected to be weak. © 2015 Taylor and Francis.
BibTeX: @article{Santos2015, author = {Santos, L. and Iacobellis, N. and Herman, M. and Perry, D.S. and Desouter-Lecomte, M. and Vaeck, N.}, title = {A test of optimal laser impulsion for controlling population within the N s = 1, N r = 5 polyad of 12C 2H 2 }, journal = {Molecular Physics}, year = {2015}, volume = {113}, number = {24}, pages = {4000 – 4006}, note = {All Open Access, Green Open Access}, doi = {10.1080/00268976.2015.1102980} }
Softley T, Herman M and Vaeck N (2015), "Special issue on atomic and molecular collision mechanisms", Molecular Physics. Vol. 113(24), pp. 3917. [BibTeX] [DOI]
BibTeX: @article{Softley2015, author = {Softley, Tim and Herman, Michel and Vaeck, Nathalie}, title = {Special issue on atomic and molecular collision mechanisms}, journal = {Molecular Physics}, year = {2015}, volume = {113}, number = {24}, pages = {3917}, note = {All Open Access, Bronze Open Access}, doi = {10.1080/00268976.2015.1114702} }
Suas-David N, Vanfleteren T, Földes T, Kassi S, Georges R and Herman M (2015), "The Water Dimer Investigated in the 2OH Spectral Range Using Cavity Ring-Down Spectroscopy", Journal of Physical Chemistry A. Vol. 119(39), pp. 10022 – 10034. [Abstract] [BibTeX] [DOI]
Abstract: Two setups based on CW cavity ring-down spectroscopy were used at Bruxelles and Rennes to record jet-cooled water dimer absorption between 7188 and 7285, and between 7357 and 7386 cm-1. Some 19 absorption features are reported, significantly more than in the literature. Limited high-resolution information is available due to strong overlap between neighboring vibration-rotation-tunneling (VRT) structures and to spectral broadening induced by short upper state vibrational predissociation lifetimes, likely to range between 100 and 20 ps. Rotational band contours analyses are performed to assign the partly resolved VRT structures to the v1v2v3,vfvb = 000,11; 200,00; 000,20; and 101,00 zero-order vibrational states. Their wavenumbers are found to be 7192.34, 7225.86, 7240.57, and 7256.99 cm-1, respectively. Both so-called acceptor-switching tunneling components are involved in the assignments whose tentative character is discussed. © 2015 American Chemical Society.
BibTeX: @article{SuasDavid2015, author = {Suas-David, N. and Vanfleteren, T. and Földes, T. and Kassi, S. and Georges, R. and Herman, M.}, title = {The Water Dimer Investigated in the 2OH Spectral Range Using Cavity Ring-Down Spectroscopy}, journal = {Journal of Physical Chemistry A}, year = {2015}, volume = {119}, number = {39}, pages = {10022 – 10034}, doi = {10.1021/acs.jpca.5b06746} }
Tran H, Vander Auwera J, Landsheere X, Ngo N, Pangui E, Morales S, El Hamzaoui H, Capoen B, Bouazaoui M, Boulet C and Hartmann J-M (2015), "Infrared light on molecule-molecule and molecule-surface collisions", Physical Review A - Atomic, Molecular, and Optical Physics. Vol. 92(1) [Abstract] [BibTeX] [DOI]
Abstract: By analyzing measured infrared absorption of pure CH4 gas under both "free" (large sample cell) and "confined" (inside the pores of a silica xerogel sample) conditions we give a demonstration that molecule-molecule and molecule-surface collisions lead to very different propensity rules for rotational-state changes. Whereas the efficiency of collisions to change the rotational state (observed through the broadening of the absorption lines) decreases with increasing rotational quantum number J for CH4-CH4 interactions, CH4-surface collisions lead to J-independent linewidths. In the former case, some (weak) collisions are inefficient whereas, in the latter case, a single collision is sufficient to remove the molecule from its initial rotational level. Furthermore, although some gas-phase collisions leave J unchanged and only modify the angular momentum orientation and/or symmetry of the level (as observed through the spectral effects of line mixing), this is not the case for the molecule-surface collisions since they always change J (in the studied J=0-14 range). © 2015 American Physical Society.
BibTeX: @article{Tran2015, author = {Tran, H. and Vander Auwera, J. and Landsheere, X. and Ngo, N.H. and Pangui, E. and Morales, S.B. and El Hamzaoui, H. and Capoen, B. and Bouazaoui, M. and Boulet, C. and Hartmann, J.-M.}, title = {Infrared light on molecule-molecule and molecule-surface collisions}, journal = {Physical Review A - Atomic, Molecular, and Optical Physics}, year = {2015}, volume = {92}, number = {1}, doi = {10.1103/PhysRevA.92.012707} }
Vandaele A, Neefs E, Drummond R, Thomas I, Daerden F, Lopez-Moreno J, Rodriguez J, Patel M, Bellucci G, Allen M, Altieri F, Bolsée D, Clancy T, Delanoye S, Depiesse C, Cloutis E, Fedorova A, Formisano V, Funke B, Fussen D, Geminale A, Gérard J-C, Giuranna M, Ignatiev N, Kaminski J, Karatekin O, Lefèvre F, López-Puertas M, López-Valverde M, Mahieux A, McConnell J, Mumma M, Neary L, Renotte E, Ristic B, Robert S, Smith M, Trokhimovsky S, Vanderauwera J, Villanueva G, Whiteway J, Wilquet V, Wolff M, Aoki S, Garcia-Comas M, Gillotay D, Gonzalez-Galindo F, Kasabe Y, Lewis S, Mason J, Sindoni G, Willame Y, Alonso-Rodrigo G, Aparicio Del Moral B, Barzin P, Ben Moussa A, Berkenbosch S, Biondi D, Bonnewijn S, Candini GP, Clairquin R, Cubas J, Giordanengo B, Gissot S, Gomez A, Zafra J-J, Leese M, Maes J, Mazy E, Mazzoli A, Meseguer J, Morales R, Orban A, Pastor-Morales MDC, Perez-Grande I, Rodriguez-Gomez J, Saggin B, Samain V, Sanz Andres A, Sanz R, Simar J-F and Thibert T (2015), "Science objectives and performances of NOMAD, a spectrometer suite for the ExoMars TGO mission", Planetary and Space Science. Vol. 119, pp. 233 – 249. [Abstract] [BibTeX] [DOI]
Abstract: The NOMAD spectrometer suite on the ExoMars Trace Gas Orbiter will map the composition and distribution of Mars’atmospheric trace species in unprecedented detail, fulfilling many of the scientific objectives of the joint ESA-Roscosmos ExoMars Trace Gas Orbiter mission. The instrument is a combination of three channels, covering a spectral range from the UV to the IR, and can perform solar occultation, nadir and limb observations. In this paper, we present the science objectives of the instrument and how these objectives have influenced the design of the channels. We also discuss the expected performance of the instrument in terms of coverage and detection sensitivity. © 2015 Elsevier Ltd. All rights reserved.
BibTeX: @article{Vandaele2015a, author = {Vandaele, A.C. and Neefs, E. and Drummond, R. and Thomas, I.R. and Daerden, F. and Lopez-Moreno, J.J. and Rodriguez, J. and Patel, M.R. and Bellucci, G. and Allen, M. and Altieri, F. and Bolsée, D. and Clancy, T. and Delanoye, S. and Depiesse, C. and Cloutis, E. and Fedorova, A. and Formisano, V. and Funke, B. and Fussen, D. and Geminale, A. and Gérard, J.-C. and Giuranna, M. and Ignatiev, N. and Kaminski, J. and Karatekin, O. and Lefèvre, F. and López-Puertas, M. and López-Valverde, M. and Mahieux, A. and McConnell, J. and Mumma, M. and Neary, L. and Renotte, E. and Ristic, B. and Robert, S. and Smith, M. and Trokhimovsky, S. and Vanderauwera, J. and Villanueva, G. and Whiteway, J. and Wilquet, V. and Wolff, M. and Aoki, Shohei and Garcia-Comas, Maya and Gillotay, Didier and Gonzalez-Galindo, Francisco and Kasabe, Yasumasa and Lewis, Stephen and Mason, Jon and Sindoni, Giuseppe and Willame, Yannick and Alonso-Rodrigo, Gustavo and Aparicio Del Moral, Beatriz and Barzin, Pascal and Ben Moussa, Ali and Berkenbosch, Sophie and Biondi, David and Bonnewijn, Sabrina and Candini, Gian Paolo and Clairquin, Roland and Cubas, Javier and Giordanengo, Boris and Gissot, Samuel and Gomez, Alejandro and Zafra, Jose- Jeronimo and Leese, Mark and Maes, Jeroen and Mazy, Emmanuel and Mazzoli, Alexandra and Meseguer, Jose and Morales, Rafael and Orban, Anne and Pastor-Morales, Maria Del Carmen and Perez-Grande, Isabel and Rodriguez-Gomez, Julio and Saggin, Bortolino and Samain, Valérie and Sanz Andres, Angel and Sanz, Rosario and Simar, Juan-Felipe and Thibert, Tanguy}, title = {Science objectives and performances of NOMAD, a spectrometer suite for the ExoMars TGO mission}, journal = {Planetary and Space Science}, year = {2015}, volume = {119}, pages = {233 – 249}, note = {All Open Access, Green Open Access}, doi = {10.1016/j.pss.2015.10.003} }
Vandaele AC, Willame Y, Depiesse C, Thomas IR, Robert S, Bolsée D, Patel MR, Mason JP, Leese M, Lesschaeve S, Antoine P, Daerden F, Delanoye S, Drummond R, Neefs E, Ristic B, Lopez-Moreno J-J, Bellucci G, Allen M, Altieri F, Aoki S, Clancy T, Cloutis E, Fedorova A, Formisano V, Funke B, Fussen D, Garcia-Comas M, Geminale A, Gérard J-C, Gillotay D, Giuranna M, Gonzalez-Galindo F, Ignatiev N, Kaminski J, Karatekin O, Kasaba Y, Lefèvre F, Lewis S, López-Puertas M, López-Valverde M, Mahieux A, Mumma M, Neary L, Novak R, Renotte E, Sindoni G, Smith M, Trokhimovskiy A, Vander Auwera J, Villanueva G, Viscardy S, Whiteway J, Wilquet V, Wolff M, Alonso-Rodrigo G, Aparicio Del Moral B, Barzin P, BenMoussa A, Berkenbosch S, Biondi D, Bonnewijn S, Candini G, Clairquin R, Cubas J, Giordanengo B, Gissot S, Gomez A, Zafra J-J, Maes J, Mazy E, Mazzoli A, Meseguer J, Morales R, Orban A, Pastor-Morales M, Perez-Grande I, Rodriguez-Gomez J, Saggin B, Samain V, Sanz Andres A, Sanz R, Simar J-F and Thibert T (2015), "Optical and radiometric models of the NOMAD instrument Part I: The UVIS channel", Optics Express. Vol. 23(23), pp. 30028 – 30042. [Abstract] [BibTeX] [DOI]
Abstract: The NOMAD instrument has been designed to best fulfil the science objectives of the ExoMars Trace Gas Orbiter mission that will be launched in 2016. The instrument is a combination of three channels that cover the UV, visible and IR spectral ranges and can perform solar occultation, nadir and limb observations. In this series of two papers, we present the optical models representing the three channels of the instrument and use them to determine signal to noise levels for different observation modes and Martian conditions. In this first part, we focus on the UVIS channel, which will sound the Martian atmosphere using nadir and solar occultation viewing modes, covering the 200-650nm spectral range. High SNR levels (>1000) can easily be reached for wavelengths higher than 300nm both in solar occultation and nadir modes when considering binning. Below 300nm SNR are lower primarily because of the lower signal and the impact of atmospheric absorption. © 2015 Optical Society of America.
BibTeX: @article{Vandaele2015, author = {Vandaele, Ann C. and Willame, Yannick and Depiesse, Cédric and Thomas, Ian R. and Robert, Séverine and Bolsée, David and Patel, Manish R. and Mason, Jon P. and Leese, Mark and Lesschaeve, Stefan and Antoine, Philippe and Daerden, Frank and Delanoye, Sofie and Drummond, Rachel and Neefs, Eddy and Ristic, Bojan and Lopez-Moreno, José-Juan and Bellucci, Giancarlo and Allen, M. and Altieri, F. and Aoki, S. and Clancy, T. and Cloutis, E. and Fedorova, A. and Formisano, V. and Funke, B. and Fussen, D. and Garcia-Comas, M. and Geminale, A. and Gérard, J.-C. and Gillotay, D. and Giuranna, M. and Gonzalez-Galindo, F. and Ignatiev, N. and Kaminski, J. and Karatekin, O. and Kasaba, Y. and Lefèvre, F. and Lewis, S. and López-Puertas, M. and López-Valverde, M. and Mahieux, A. and Mumma, M. and Neary, L. and Novak, R. and Renotte, E. and Sindoni, G. and Smith, M. and Trokhimovskiy, A. and Vander Auwera, J. and Villanueva, G. and Viscardy, S. and Whiteway, J. and Wilquet, V. and Wolff, M. and Alonso-Rodrigo, G. and Aparicio Del Moral, B. and Barzin, P. and BenMoussa, A. and Berkenbosch, S. and Biondi, D. and Bonnewijn, S. and Candini, G. and Clairquin, R. and Cubas, J. and Giordanengo, B. and Gissot, S. and Gomez, A. and Zafra, J.-J. and Maes, J. and Mazy, E. and Mazzoli, A. and Meseguer, J. and Morales, R. and Orban, A. and Pastor-Morales, M. and Perez-Grande, I. and Rodriguez-Gomez, J. and Saggin, B. and Samain, V. and Sanz Andres, A. and Sanz, R. and Simar, J.-F. and Thibert, T.}, title = {Optical and radiometric models of the NOMAD instrument Part I: The UVIS channel}, journal = {Optics Express}, year = {2015}, volume = {23}, number = {23}, pages = {30028 – 30042}, note = {All Open Access, Gold Open Access}, doi = {10.1364/OE.23.030028} }
Vanfleteren, Földes T, Vander Auwera J and Herman M (2015), "Analysis of a remarkable perpendicular band in KrH2O with origin close to the ν1 + ν3 R(0) line in H2O", Chemical Physics Letters. Vol. 618, pp. 119 – 122. [Abstract] [BibTeX] [DOI]
Abstract: We have used continuous-wave cavity ring-down spectroscopy to record a band with origin close to 7273.5 cm-1 in a Kr supersonic expansion seeded with H2O. It is assigned to ν1 + ν3 ← GS, Π(101) ← Σ(000) in KrH2O. Several lines of the four most abundant Kr isotopic forms are resolved. The rotational structure (Trot = 18 K) is analyzed and the lines fitted (σ < 0.0004 cm-1) together with literature microwave data. The mean upper state predissociation lifetime is estimated to 4 ns. © 2014 Elsevier B.V. All rights reserved.
BibTeX: @article{Vanfleteren2015b, author = {Vanfleteren and Földes, T. and Vander Auwera, J. and Herman, M.}, title = {Analysis of a remarkable perpendicular band in KrH2O with origin close to the ν1 + ν3 R(0) line in H2O}, journal = {Chemical Physics Letters}, year = {2015}, volume = {618}, pages = {119 – 122}, doi = {10.1016/j.cplett.2014.11.010} }
Vanfleteren T, Földes T and Herman M (2015), "Analysis of a perpendicular band in Ar-H2O with origin close to the ν1 + ν3, R(0) line in H2O", Chemical Physics Letters. Vol. 627, pp. 36 – 38. [Abstract] [BibTeX] [DOI]
Abstract: We have used continuous-wave cavity ring-down spectroscopy to record a band with origin close to 7275.1 cm-1 in an Ar supersonic expansion seeded with H2O. It is assigned to ν1 + ν3 ← GS, Π(101) ← Σ(000) in Ar-H2O. The rotational structure (Trot = 12 K) is analyzed and the lines fitted (σ = 0.0008 cm-1) together with literature microwave data. The fit includes strongly perturbed Q lines, from interaction with a Π state with origin determined to be close to 7274.5 cm-1. The mean upper state predissociation lifetime is determined to be 3 ns for all reported e and f upper levels. © 2015 Elsevier B.V. All rights reserved.
BibTeX: @article{Vanfleteren2015, author = {Vanfleteren, T. and Földes, T. and Herman, M.}, title = {Analysis of a perpendicular band in Ar-H2O with origin close to the ν1 + ν3, R(0) line in H2O}, journal = {Chemical Physics Letters}, year = {2015}, volume = {627}, pages = {36 – 38}, doi = {10.1016/j.cplett.2015.03.032} }
Vanfleteren T, Földes T, Herman M, Di Lonardo G and Fusina L (2015), "Overtone, 2NH (ν1 + ν3) spectroscopy of 15NH3-Ar", Journal of Molecular Spectroscopy. Vol. 318, pp. 107 – 109. [Abstract] [BibTeX] [DOI]
Abstract: We report on the observation of the Π (11; 2NH) ← Σ (00; ground state) band in 15NH3-Ar, with origin at 6615.943 cm-1, using jet-cooled cw-cavity ring-down spectroscopy. The rotational temperature is estimated to be 7 K. Nineteen rotational lines were assigned. Perturbations were evidenced from anomalous line positions and line widths, but not unraveled. Upper state rotational constants were obtained from the analysis of the nine unperturbed R/P lines. The e-symmetry upper state predissociation lifetimes appear to decrease with J′, from about 1.2 ns to 250 ps from J′ = 1 to 9. © 2015 Elsevier Inc. All rights reserved.
BibTeX: @article{Vanfleteren2015a, author = {Vanfleteren, T. and Földes, T. and Herman, M. and Di Lonardo, G. and Fusina, L.}, title = {Overtone, 2NH (ν1 + ν3) spectroscopy of 15NH3-Ar}, journal = {Journal of Molecular Spectroscopy}, year = {2015}, volume = {318}, pages = {107 – 109}, doi = {10.1016/j.jms.2015.10.011} }
Vanfleteren T, Földes T, Liévin J and Herman M (2015), "Overtone, 2NH ( 1+ 3) spectroscopy of NH 3-Ar and NH 3-Kr", Molecular Physics. Vol. 113(24), pp. 3934 – 3945. [Abstract] [BibTeX] [DOI]
Abstract: We have recorded between 6561 and 6671 cm-1 the spectrum of jet-cooled ammonia seeded in Ne, Ar and Kr, using continuous wave cavity ring-down spectroscopy (CW-CRDS). The equivalent absorption pathlength was around 750 m. Three bands are assigned to Π(11)←Σ(00), Π(11)←Π(10) and Δ(?)←Π(10) in the 2NH, 1+3←GS transition of the ortho NH3-Ar dimer. They are rotationally analysed and a simultaneous fitting procedure, together with one far-infrared ground state band from the literature is successfully achieved. A possible Mj-dependent cooling process is reported. Only the first of these bands is observed in the ortho NH3-Kr dimer, and rotationally analysed. Individual line perturbations and anomalous line broadening effects are reported. A J-dependent vibrational predissociation lifetime with a mean value around 0.6 ns is obtained for the Π(11) sub-state in NH3-Ar and NH3-Kr. Two additional bands are assigned to NH3-Ar involving close Π upper sub-states. A group of close bands from the para dimer is identified in NH3-Ar. The energy of all observed ortho and para sub-states is extracted from the analysis. Finally, more bands are reported but their carriers could not be identified. © 2015 Taylor and Francis.
BibTeX: @article{Vanfleteren2015c, author = {Vanfleteren, T. and Földes, T. and Liévin, J. and Herman, M.}, title = {Overtone, 2NH ( 1+ 3) spectroscopy of NH 3-Ar and NH 3-Kr}, journal = {Molecular Physics}, year = {2015}, volume = {113}, number = {24}, pages = {3934 – 3945}, doi = {10.1080/00268976.2015.1072252} }
Colin R and Bernath PF (2014), "Rotational analysis of the B2Σ+-X 2Σ+ transition of the 13C15N molecule", Journal of Molecular Spectroscopy. Vol. 302, pp. 34 – 35. [Abstract] [BibTeX] [DOI]
Abstract: The B2Σ+-X2Σ+ (violet system) electronic transition of the 13C15N free radical was recorded with a Fourier transform spectrometer. The 0-0, 1-1, 1-0, 0-1 and 1-2 bands were rotationally analyzed to obtain spectroscopic constants. There have been no previous measurements of any electronic transitions for the 13C15N isotopologue. © 2014 Elsevier Inc. All rights reserved.
BibTeX: @article{Colin2014, author = {Colin, Reginald and Bernath, Peter F.}, title = {Rotational analysis of the B2Σ+-X 2Σ+ transition of the 13C15N molecule}, journal = {Journal of Molecular Spectroscopy}, year = {2014}, volume = {302}, pages = {34 – 35}, doi = {10.1016/j.jms.2014.06.006} }
Daneshvar L, Földes T, Buldyreva J and Auwera JV (2014), "Infrared absorption by pure CO2 near 3340cm-1: Measurements and analysis of collisional coefficients and line-mixing effects at subatmospheric pressures", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 149, pp. 258 – 274. [Abstract] [BibTeX] [DOI]
Abstract: High resolution Fourier transform spectra of the 21102-00001 band of 12C16O2 near 3340cm-1 have been recorded and analyzed to extract isolated-line intensities and collisional parameters, and first-order line-mixing coefficients. Voigt, hard-collision Rautian and Sobel'man, and quadratic-speed-dependent Voigt profiles have been used. The line-mixing coefficients measured for the three branches have also been evaluated using an Energy-Corrected Sudden approach employing a symmetric metric in the Liouville space. These coefficients compare very favorably with the experimental results and estimations with an algorithm available in the literature. Results of straightforward ECS-modeling of complete band shapes have been compared to the recorded spectra and future improvements of this model required at subatmospheric pressures have been outlined. © 2014 Elsevier Ltd.
BibTeX: @article{Daneshvar2014, author = {Daneshvar, L. and Földes, T. and Buldyreva, J. and Auwera, J. Vander}, title = {Infrared absorption by pure CO2 near 3340cm-1: Measurements and analysis of collisional coefficients and line-mixing effects at subatmospheric pressures}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2014}, volume = {149}, pages = {258 – 274}, doi = {10.1016/j.jqsrt.2014.08.007} }
Földes T, Golebiowski D, Herman M, Softley T, Di Lonardo G and Fusina L (2014), "Low-temperature high-resolution absorption spectrum of 14NH3 in the v1+v3 band region (1.51 μm)", Molecular Physics. Vol. 112(18), pp. 2407 – 2418. [Abstract] [BibTeX] [DOI]
Abstract: Jet-cooled spectra of 14NH3 and 15NH3 in natural abundance were recorded using cavity ring-down (CRDS, 6584-6670 cm-1) and cavity enhanced absorption (CEAS, 6530-6700 cm-1) spectroscopy. Line broadening effects in the CRDS spectrum allowed lines with J'-values between 0 and 3 to be identified. Intensity ratios in 14NH3 between the jet-cooled CRDS and literature room-temperature data from Sung et al. (J. Quant. Spectrosc. Radiat. Transfer, 113 (2012), 1066) further assisted the line assignments. Ground state combination differences were extensively used to support the assignments, providing reliable values for J, K and inversion symmetry of the ground state vibrational levels. CEAS data helped in this respect for the lowest J lines, some of which are saturated in the CRDS spectrum. Further information on a/s doublets arose from the observed spectral structures. Thirty-two transitions of 14NH3 were assigned in this way and a limited but significant number (19) of changes in the assignments results, compared to Sung et al. or to Cacciani et al. (J. Quant. Spectrosc. Radiat. Transfer, 113 (2012), 1084). Sixteen known and 25 new low-J transitions were identified for 15NH3 in the CRDS spectrum but the much scarcer literature information did not allow for any more refined assignment. The present line position measurements improve on literature values published for 15NH3 and on some line positions for 14NH3. © 2014 Taylor & Francis.
BibTeX: @article{Foeldes2014a, author = {Földes, T. and Golebiowski, D. and Herman, M. and Softley, T.P. and Di Lonardo, G. and Fusina, L.}, title = {Low-temperature high-resolution absorption spectrum of 14NH3 in the v1+v3 band region (1.51 μm)}, journal = {Molecular Physics}, year = {2014}, volume = {112}, number = {18}, pages = {2407 – 2418}, doi = {10.1080/00268976.2014.904944} }
Földes T, Vanfleteren T and Herman M (2014), "Communication: A rotationally resolved (2OH) overtone band in the water dimer (H2O)2", Journal of Chemical Physics. Vol. 141(11) [Abstract] [BibTeX] [DOI]
Abstract: Cw-CRDS spectra of water-rare gas supersonic expansions were recorded between 7229 and 7262 cm-1. The effective absorption pathlength was about 1 km in jet-cooled gas and the resolution about 1 × 10-4cm-1. Many well-resolved structures are observed that could be assigned from experimental evidence to H2O-Ar/Kr bands. Eight broader unresolved features are more specifically reported and assigned to small H2O multimers, in good agreement and refining previous observations by Nizkorodov et al. [J. Chem. Phys. 122, 194316 (2005)]. Among these, the band at 7256.5 cm-1is shown to be a Q branch of the water dimer with accompanying R and very weak P lines. The band is assigned to a Ka= 0 → 1 transition and rotationally analyzed, leading to a restricted set of upper state rotational constants. The upper state lifetime (60 ± 3 ps) is extracted from the linewidths. © 2014 AIP Publishing LLC.
BibTeX: @article{Foeldes2014, author = {Földes, T. and Vanfleteren, T. and Herman, M.}, title = {Communication: A rotationally resolved (2OH) overtone band in the water dimer (H2O)2}, journal = {Journal of Chemical Physics}, year = {2014}, volume = {141}, number = {11}, note = {All Open Access, Bronze Open Access}, doi = {10.1063/1.4896163} }
Golebiowski D, de Ghellinck d'Elseghem Vaernewijck X, Herman M, Auwera JV and Fayt A (2014), "High sensitivity (femto-FT-CEAS) spectra of carbonyl sulphide between 6200 and 8200cm-1, and new energy pattern in the global rovibrational analysis of 16O12C32S", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 149, pp. 184 – 203. [Abstract] [BibTeX] [DOI]
Abstract: We have recorded Fourier transform spectra of OCS between 6170 and 6680cm-1, and between 7700 and 8160cm-1 using a femto/OPO laser absorption source and cavity enhanced spectroscopy. Equivalent absorption path lengths varying between 7 and 13km were obtained depending on the specific spectral region. In the lower and higher energy ranges, 7 and 12 new bands were observed, respectively, while improved results were gained on those previously reported in the literature. Some of these data brought significant, new information on the rovibrational energy pattern in OCS that triggered an update of the latest published global polyad model (Rbaihi et al. J Mol Spectrosc 1998;191:32 [15]). The new fit includes for the first time all overtone data since published in the literature, covering the range 6200-13950cm-1, as well as all known lower energy ones. All data selected for the global analysis of carbonyl sulphide 16O12C32S are provided as supplementary information. The previous polyad model was extended to include the inter-polyad anharmonic k1113 and Coriolis C11222 interactions, leading to simultaneously deal with sets of nine interacting polyad matrices at a time, each polyad defined by N=2v1+v2+4v3 (with 1-3 the conventional normal modes in OCS). We have obtained a statistical agreement with all experimental data with an estimated standard deviation better than unity (σ=0.7568). The fit produced 141 molecular parameters, of which 4 concern the new inter-polyad resonances. They have been used to calculate effective rovibrational parameters for all sub-states up to more than 12,000cm-1, listed in a Depository (Appendix B). A list of line parameters, covering the measured spectral ranges and including line intensities determined using previously recorded Fourier transform spectra of the two strongest bands observed in the present work, was generated in HITRAN format. It is also provided as supplementary information. © 2014 Elsevier Ltd.
BibTeX: @article{Golebiowski2014, author = {Golebiowski, D. and de Ghellinck d'Elseghem Vaernewijck, X. and Herman, M. and Auwera, J. Vander and Fayt, A.}, title = {High sensitivity (femto-FT-CEAS) spectra of carbonyl sulphide between 6200 and 8200cm-1, and new energy pattern in the global rovibrational analysis of 16O12C32S}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2014}, volume = {149}, pages = {184 – 203}, doi = {10.1016/j.jqsrt.2014.07.005} }
Hartmann J-M, Boulet C, Auwera JV, El Hamzaoui H, Capoen B and Bouazaoui M (2014), "Line broadening of confined CO gas: From molecule-wall to molecule-molecule collisions with pressure", Journal of Chemical Physics. Vol. 140(6) [Abstract] [BibTeX] [DOI]
Abstract: The infrared absorption in the fundamental band of CO gas confined in porous silica xerogel has been recorded at room temperature for pressures between about 5 and 920 hPa using a high resolution Fourier transform spectrometer. The widths of individual lines are determined from fits of measured spectra and compared with ab initio predictions obtained from requantized classical molecular dynamics simulations. Good agreement is obtained from the low pressure regime where the line shapes are governed by molecule-wall collisions to high pressures where the influence of molecule-molecule interactions dominates. These results, together with those obtained with a simple analytical model, indicate that both mechanisms contribute in a practically additive way to the observed linewidths. They also confirm that a single collision of a molecule with a wall changes its rotational state. These results are of interest for the determination of some characteristics of the opened porosity of porous materials through optical soundings. © 2014 AIP Publishing LLC.
BibTeX: @article{Hartmann2014, author = {Hartmann, J.-M. and Boulet, C. and Auwera, J. Vander and El Hamzaoui, H. and Capoen, B. and Bouazaoui, M.}, title = {Line broadening of confined CO gas: From molecule-wall to molecule-molecule collisions with pressure}, journal = {Journal of Chemical Physics}, year = {2014}, volume = {140}, number = {6}, doi = {10.1063/1.4864205} }
Lyulin O, Mondelain D, Béguier S, Kassi S, Vander Auwera J and Campargue A (2014), "High-sensitivity CRDS absorption spectroscopy of acetylene between 5851 and 6341 cm-1", Molecular Physics. Vol. 112(18), pp. 2433 – 2444. [Abstract] [BibTeX] [DOI]
Abstract: The absorption spectrum of acetylene has been recorded at room temperature (297 K) using high-sensitivity cavity ring-down spectroscopy (αmin ∼ 5×10-11 cm-1) in the 5851 and 6341 cm-1 interval corresponding to a region of very weak absorption. A list of about 10,700 absorption features with estimated absolute line intensities was constructed. The smallest intensities are of the order of 5×10-29 cm molecule-1. The line list includes about 2500 absorption lines of ethylene present at the ppm level in the acetylene sample and identified on the basis of a high-resolution Fourier transform spectrum specifically recorded. A total of more than 2700 lines of 12C2H2 were rovibrationally assigned in comparison with accurate predictions provided by a global effective operator model. Overall, the present effort adds about 2260 new assignments to the set of about 500 assigned transitions available in the literature. The new assignments correspond to 45 new bands and 17 already-known bands, for which additional J lines were assigned. Spectroscopic parameters were derived for the upper vibrational levels from a band by band fit of the line positions (typical root mean square deviation values are of the order of 0.001 cm-1). A few of the analysed bands were found to be affected by rovibrational perturbations, which are discussed. The new data will be valuable to refine the parameters of the global effective Hamiltonian and dipole moments of 12C2H2. © 2014 Taylor & Francis.
BibTeX: @article{Lyulin2014, author = {Lyulin, O.M. and Mondelain, D. and Béguier, S. and Kassi, S. and Vander Auwera, J. and Campargue, A.}, title = {High-sensitivity CRDS absorption spectroscopy of acetylene between 5851 and 6341 cm-1}, journal = {Molecular Physics}, year = {2014}, volume = {112}, number = {18}, pages = {2433 – 2444}, doi = {10.1080/00268976.2014.906677} }
Masseron T, Plez B, Van Eck S, Colin R, Daoutidis I, Godefroid M, Coheur P-F, Bernath P, Jorissen A and Christlieb N (2014), "CH in stellar atmospheres: An extensive linelist", Astronomy and Astrophysics. Vol. 571 [Abstract] [BibTeX] [DOI]
Abstract: The advent of high-resolution spectrographs and detailed stellar atmosphere modelling has strengthened the need for accurate molecular data. Carbon-enhanced metal-poor (CEMP) stars spectra are interesting objects with which to study transitions from the CH molecule. We combine programs for spectral analysis of molecules and stellar-radiative transfer codes to build an extensive CH linelist, including predissociation broadening as well as newly identified levels. We show examples of strong predissociation CH lines in CEMP stars, and we stress the important role played by the CH features in the Bond-Neff feature depressing the spectra of barium stars by as much as 0.2 mag in the λ = 3000-5500 Å range. Because of the extreme thermodynamic conditions prevailing in stellar atmospheres (compared to the laboratory), molecular transitions with high energy levels can be observed. Stellar spectra can thus be used to constrain and improve molecular data. © 2014 ESO.
BibTeX: @article{Masseron2014, author = {Masseron, T. and Plez, B. and Van Eck, S. and Colin, R. and Daoutidis, I. and Godefroid, M. and Coheur, P.-F. and Bernath, P. and Jorissen, A. and Christlieb, N.}, title = {CH in stellar atmospheres: An extensive linelist}, journal = {Astronomy and Astrophysics}, year = {2014}, volume = {571}, note = {All Open Access, Bronze Open Access}, doi = {10.1051/0004-6361/201423956} }
Softley TP, Császár AG, De Natale P, Herman M and Quack M (2014), "Special issue: 23rd Colloquium on High Resolution Molecular Spectroscopy", Molecular Physics. Vol. 112(18), pp. 2373. [BibTeX] [DOI]
BibTeX: @article{Softley2014, author = {Softley, Timothy P. and Császár, Attila G. and De Natale, Paolo and Herman, Michel and Quack, Martin}, title = {Special issue: 23rd Colloquium on High Resolution Molecular Spectroscopy}, journal = {Molecular Physics}, year = {2014}, volume = {112}, number = {18}, pages = {2373}, note = {All Open Access, Bronze Open Access}, doi = {10.1080/00268976.2014.943982} }
Vander Auwera J, Fayt A, Tudorie M, Rotger M, Boudon V, Franco B and Mahieu E (2014), "Self-broadening coefficients and improved line intensities for the ν7 band of ethylene near 10.5 μm, and impact on ethylene retrievals from Jungfraujoch solar spectra", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 148, pp. 177 – 185. [Abstract] [BibTeX] [DOI]
Abstract: Relying on high-resolution Fourier transform infrared (FTIR) spectra, the present work involved extensive measurements of individual line intensities and self-broadening coefficients for the ν7 band of 12C2H4. The measured self-broadening coefficients exhibit a dependence on both J and Ka. Compared to the corresponding information available in the latest edition of the HITRAN spectroscopic database, the measured line intensities were found to be higher by about 10% for high J lines in the P branch and lower by about 5% for high J lines of the R branch, varying between these two limits roughly linearly with the line positions. The impact of the presently measured line intensities on retrievals of atmospheric ethylene in the 949.0-952.0cm-1 microwindow was evaluated using a subset of ground-based high-resolution FTIR solar spectra recorded at the Jungfraujoch station. The use of HITRAN 2012 with line intensities modified to match the present measurements led to a systematic reduction of the measured total columns of ethylene by -4.1 ± 0.1 %. © 2014 Elsevier Ltd.
BibTeX: @article{VanderAuwera2014, author = {Vander Auwera, J. and Fayt, A. and Tudorie, M. and Rotger, M. and Boudon, V. and Franco, B. and Mahieu, E.}, title = {Self-broadening coefficients and improved line intensities for the ν7 band of ethylene near 10.5 μm, and impact on ethylene retrievals from Jungfraujoch solar spectra}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2014}, volume = {148}, pages = {177 – 185}, doi = {10.1016/j.jqsrt.2014.07.003} }
Didriche K, Földes T, Vanfleteren T and Herman M (2013), "Communication: Overtone (2NH) spectroscopy of NH3-Ar", Journal of Chemical Physics. Vol. 138(18) [Abstract] [BibTeX] [DOI]
Abstract: The Π (11) ← Σ (00) 2NH (ν1+ν3) band of the NH3-Ar van der Waals complex formed in a supersonic jet expansion, with origin at 6628 cm -1 was recorded at high-resolution using cavity ring down spectroscopy. The analysis leads to upper state rotational constants and J-dependent predissociation lifetimes estimated from linewidth analysis, with a mean value about 0.6 ns. © 2013 AIP Publishing LLC.
BibTeX: @article{Didriche2013, author = {Didriche, K. and Földes, T. and Vanfleteren, T. and Herman, M.}, title = {Communication: Overtone (2NH) spectroscopy of NH3-Ar}, journal = {Journal of Chemical Physics}, year = {2013}, volume = {138}, number = {18}, note = {All Open Access, Bronze Open Access}, doi = {10.1063/1.4804421} }
Golebiowski D, Herman M and Lyulin O (2013), "16O12C17O and 18O 12C17O spectroscopy in the 1.2-1.25 νm region", Canadian Journal of Physics. Vol. 91(11), pp. 963 – 965. [Abstract] [BibTeX] [DOI]
Abstract: Near-infrared absorption spectra of a carbon dioxide sample enriched with oxygen-17 were recorded in the spectral range 1.2-1.25 νm. A high-resolution continuous scan Fourier transform interferometer fitted with a femto OPO/Idler laser source and cavity-enhanced absorption was used. The optimal root mean squared noise equivalent absorption was 1.2 × 10-10 cm -1Hz-1/2 per spectral element, corresponding to αmin = 10-8 cm-1. Two cold bands in 17O12C18O and one hot band in 16O12C17O were newly identified and rotationally analyzed. More lines than previously published (Lyulin et al. J. Quant. Spectrosc. Radiat. Transfer, 113, 2167 (2012)), were assigned in the observed bands of 12C17O2 and 16O12C17O. New upper state rotational constants were obtained from a band-by-band analysis. © 2013 Published by NRC Research Press.
BibTeX: @article{Golebiowski2013, author = {Golebiowski, D. and Herman, M. and Lyulin, O.}, title = {16O12C17O and 18O 12C17O spectroscopy in the 1.2-1.25 νm region}, journal = {Canadian Journal of Physics}, year = {2013}, volume = {91}, number = {11}, pages = {963 – 965}, doi = {10.1139/cjp-2012-0482} }
Herman M and Perry DS (2013), "Molecular spectroscopy and dynamics: A polyad-based perspective", Physical Chemistry Chemical Physics. Vol. 15(25), pp. 9970 – 9993. [Abstract] [BibTeX] [DOI]
Abstract: The efficiency and insight of global, polyad-based modeling in overtone spectroscopy and dynamics is demonstrated. Both vibration and vibration-rotation polyads are considered. The spectroscopic implications of polyad Hamiltonians derive from their ability to account for the detailed line positions and intensities of spectral features and their unique predictive power. The dynamical implications of polyad Hamiltonians include classical bifurcations that lead to the birth of new vibrational modes and intramolecular vibrational-rotational energy redistribution over multiple timescales. The literature is reviewed, with emphasis on acetylene results. © 2013 the Owner Societies.
BibTeX: @article{Herman2013, author = {Herman, Michel and Perry, David S.}, title = {Molecular spectroscopy and dynamics: A polyad-based perspective}, journal = {Physical Chemistry Chemical Physics}, year = {2013}, volume = {15}, number = {25}, pages = {9970 – 9993}, doi = {10.1039/c3cp50463h} }
Lauzin C, Coudert LH, Herman M and Liévin J (2013), "Ab initio intermolecular potential of Ar-C2H2 refined using high-resolution spectroscopic data", Journal of Physical Chemistry A. Vol. 117(50), pp. 13767 – 13774. [Abstract] [BibTeX] [DOI]
Abstract: The high-resolution infrared spectra of the ν1 + ν3 (2CH) band of the Ar-C2H2 complex has been recorded from 6544 to 6566 cm-1. The previously reported K a = 1 ← 0, 2 ← 1, and 0 ← 1 subbands were observed and the Ka = 1 ← 2, 2 ← 3, and 3 ← 2 subbands were assigned for the first time. The intermolecular potential energy surface of this complex has been calculated ab initio and optimized by fitting the new high-resolution data. Refined intermolecular potential energy surfaces have been obtained for the ground vibrational state and for the excited v1 = v3 = 1 stretching state. For the former state, the results of the analysis are satisfactory and the microwave transitions of the complex are reproduced with a root-mean-square deviation of 5 MHz. For the latter state, systematic discrepancies arise in the analysis. © 2013 American Chemical Society.
BibTeX: @article{Lauzin2013, author = {Lauzin, Clément and Coudert, Laurent H. and Herman, Michel and Liévin, Jacques}, title = {Ab initio intermolecular potential of Ar-C2H2 refined using high-resolution spectroscopic data}, journal = {Journal of Physical Chemistry A}, year = {2013}, volume = {117}, number = {50}, pages = {13767 – 13774}, doi = {10.1021/jp408013n} }
Robert S, Borkov YG, Vander Auwera J, Drummond R, Mahieux A, Wilquet V, Vandaele A, Perevalov V, Tashkun S and Bertaux J (2013), "Assignment and rotational analysis of new absorption bands of carbon dioxide isotopologues in Venus spectra", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 114, pp. 29 – 41. [Abstract] [BibTeX] [DOI]
Abstract: We present absorption bands of carbon dioxide isotopologues, detected by the Solar Occultation for the Infrared Range (SOIR) instrument on board the Venus Express Satellite. The SOIR instrument combines an echelle spectrometer and an Acousto-Optical Tunable Filter (AOTF) for order selection. It performs solar occultation measurements in the Venus atmosphere in the IR region (2.2-4.3μm), at a resolution of 0.12-0.18cm-1. The wavelength range probed by SOIR allows a detailed chemical inventory of the Venus atmosphere above the cloud layer (65-150km) to be made with emphasis on the vertical distributions of gases. Thanks to the SOIR spectral resolution, a new CO2 absorption band was identified: the 21101-01101 band of 16O12C18O with R branch up to J=31. Two other previously reported bands were observed dispelling any doubts about their identifications: the 20001-00001 band of 16O13C18O [Villanueva G, et al. J Quant Spectrosc Radiat Transfer 2008;109:883-894] and the 01111-00001 band of 16O12C18O [Villanueva G, et al. J Quant Spectrosc Radiat Transfer 2008;109:883-894 and Wilquet V, et al. J Quant Spectrosc Radiat Transfer 2008;109:895-905]. These bands were analyzed, and spectroscopic constants characterizing them were obtained. The rotational assignment of the 20001-00001 band was corrected. The present measurements are compared with data available in the HITRAN database. © 2012 Elsevier Ltd.
BibTeX: @article{Robert2013, author = {Robert, S. and Borkov, Yu. G. and Vander Auwera, J. and Drummond, R. and Mahieux, A. and Wilquet, V. and Vandaele, A.C. and Perevalov, V.I. and Tashkun, S.A. and Bertaux, J.L.}, title = {Assignment and rotational analysis of new absorption bands of carbon dioxide isotopologues in Venus spectra}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2013}, volume = {114}, pages = {29 – 41}, doi = {10.1016/j.jqsrt.2012.08.023} }
Vander Auwera J, Ngo N, El Hamzaoui H, Capoen B, Bouazaoui M, Ausset P, Boulet C and Hartmann J-M (2013), "Infrared absorption by molecular gases as a probe of nanoporous silica xerogel and molecule-surface collisions: Low-pressure results", Physical Review A - Atomic, Molecular, and Optical Physics. Vol. 88(4) [Abstract] [BibTeX] [DOI]
Abstract: Transmission spectra of gases confined (but not adsorbed) within the pores of a 1.4-cm-thick silica xerogel sample have been recorded between 2.5 and 5 μm using a high-resolution Fourier transform spectrometer. This was done for pure CO, CO2, N2O, H2O, and CH4 at room temperature and pressures of a few hectopascals. Least-squares fits of measured absorption lines provide the optical-path lengths within the confined (LC) and free (LF) gas inside the absorption cell and the half width at half maximum ΓC of the lines of the confined gases. The values of LC and LF retrieved using numerous transitions of all studied species are very consistent. Furthermore, LC is in satisfactory agreement with values obtained from independent measurements, thus showing that reliable information on the open porosity volume can be retrieved from an optical experiment. The values of ΓC, here resulting from collisions of the molecules with the inner surfaces of the xerogel pores, are practically independent of the line for each gas and inversely proportional to the square root of the probed-molecule molar mass. This is a strong indication that, for the studied transitions, a single collision of a molecule with a pore surface is sufficient to change its rotational state. A previously proposed simple model, used for the prediction of the line shape, leads to satisfactory agreement with the observations. It also enables a determination of the average pore size, bringing information complementary to that obtained from nitrogen adsorption porosimetry. © 2013 American Physical Society.
BibTeX: @article{VanderAuwera2013, author = {Vander Auwera, J. and Ngo, N.H. and El Hamzaoui, H. and Capoen, B. and Bouazaoui, M. and Ausset, P. and Boulet, C. and Hartmann, J.-M.}, title = {Infrared absorption by molecular gases as a probe of nanoporous silica xerogel and molecule-surface collisions: Low-pressure results}, journal = {Physical Review A - Atomic, Molecular, and Optical Physics}, year = {2013}, volume = {88}, number = {4}, doi = {10.1103/PhysRevA.88.042506} }
Villa M, Fusina L, Di Lonardo G, De Ghellinck D'Elseghem Vaernewijck X and Herman M (2013), "Femto-FT-CEAS investigation of rare acetylene isotopologues (H 12C13CD, D12 C13 CH and D 12C13CD)", Molecular Physics. Vol. 111(14-15), pp. 1972 – 1976. [Abstract] [BibTeX] [DOI]
Abstract: The infrared spectrum of a sample containing 13C mono-substituted isotopologues of acetylene, H12C13CH, H12C13CD, D12C13CH and D 12C13 CD has been recorded in the 6130-6800 cm -1 region using a femto-Fourier transform-cavity enhanced absorption spectroscopy (femto-FT-CEAS) apparatus. Three bands for both H 12C13CD and D12C13CH were observed and analysed, namely 2ν1 - GS and associated hot bands from ν4 and ν5 . The assignment of the 2ν1 overtone already reported in the literature [J.L. Hardwick, Z.T. Martin, M.J. Pilkenton, E.N. Wolf, J. Mol. Spectrosc. 243, 10 (2007)] was considerably extended to higher J values. For the D12C13CD isotopologue, four bands were analysed, ν1 + ν2 + ν3 - GS and associated hot bands from ν4 and ν5 and 2ν1 + ν4 + ν5 - GS. © 2013 Taylor & Francis.
BibTeX: @article{Villa2013, author = {Villa, M. and Fusina, L. and Di Lonardo, G. and De Ghellinck D'Elseghem Vaernewijck, X. and Herman, M.}, title = {Femto-FT-CEAS investigation of rare acetylene isotopologues (H 12C13CD, D12 C13 CH and D 12C13CD)}, journal = {Molecular Physics}, year = {2013}, volume = {111}, number = {14-15}, pages = {1972 – 1976}, doi = {10.1080/00268976.2013.771805} }
Colin R and Bernath PF (2012), "High resolution Fourier transform emission spectroscopy of the A 2Π-X 2Σ + and B 2Σ +-X 2Σ + systems of the 12C 15N free radical", Journal of Molecular Spectroscopy. Vol. 273(1), pp. 30 – 33. [Abstract] [BibTeX] [DOI]
Abstract: Emission spectra of the A 2Π-X 2Σ + (red) and B 2Σ +-X 2Σ + (violet) systems of the 12C 15N molecule have been investigated in the 4500-26 000 cm -1 spectral region at high resolution using a Fourier transform spectrometer. In all, 22 bands of the A-X system and six bands of the B-X system have been rotationally analyzed providing a set of molecular constants for the v″ = 0-5, v′ = 0-4 and v′ = 0-3 levels of the X, A and B states, respectively. © 2012 Elsevier B.V. All rights reserved.
BibTeX: @article{Colin2012, author = {Colin, Reginald and Bernath, Peter F.}, title = {High resolution Fourier transform emission spectroscopy of the A 2Π-X 2Σ + and B 2Σ +-X 2Σ + systems of the 12C 15N free radical}, journal = {Journal of Molecular Spectroscopy}, year = {2012}, volume = {273}, number = {1}, pages = {30 – 33}, doi = {10.1016/j.jms.2012.01.007} }
Daumont L, Jenouvrier A, Mikhailenko S, Carleer M, Hermans C, Fally S and Vandaele AC (2012), "High resolution Fourier transform spectroscopy of HD 16O: Line positions, absolute intensities and self broadening coefficients in the 8800-11,600cm -1 spectral region", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 113(11), pp. 878 – 888. [Abstract] [BibTeX] [DOI]
Abstract: High-resolution water vapor absorption spectra have been measured at room temperature in the 8800-11,600cm -1 spectral region. They were obtained using the mobile BRUKER IFS 120M Fourier transform spectrometer (FTS) from ULB-SCQP coupled to the 50m base long multiple reflection White type cell in GSMA laboratory. The absorption path was 600m and different H 2O/HDO/D 2O mixtures were used. Measurements of line positions, intensities and self-broadening coefficients were performed for the HD 16O isotopologue. 6464 rovibrational assignment of the observed lines was made on the basis of global variational predictions and allowed the identification of new energy levels. 3ν 3, 2ν 1+ν 3, 3ν 1+ν 2, ν 1+2ν 3 and 2ν 2+2ν 3 are the five strongest bands. The present paper provides a complementary data set on water vapor for atmospheric and astrophysical applications. © 2012 Elsevier Ltd.
BibTeX: @article{Daumont2012, author = {Daumont, Ludovic and Jenouvrier, Alain and Mikhailenko, Semen and Carleer, Michel and Hermans, Christian and Fally, Sophie and Vandaele, Ann Carine}, title = {High resolution Fourier transform spectroscopy of HD 16O: Line positions, absolute intensities and self broadening coefficients in the 8800-11,600cm -1 spectral region}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2012}, volume = {113}, number = {11}, pages = {878 – 888}, doi = {10.1016/j.jqsrt.2012.02.017} }
De Ghellinck D'Elseghem Vaernewijck X, Golebiowski D and Herman M (2012), "Femto-Fourier transform-cavity enhanced absorption spectroscopy in a supersonic expansion", Molecular Physics. Vol. 110(21-22), pp. 2735 – 2741. [Abstract] [BibTeX] [DOI]
Abstract: Proofs of principle spectra of C2H4, N2O and C2H2, including H12C13CH in natural abundance, are reported, recorded in the 1.6 mm range in an Ar supersonic expansion using femto-Fourier transform-cavity enhanced absorption spectroscopy. The effective absorption pathlength in the jet-cooled sample is up to 78m and the optimal S/N is over 2300. The data processing is detailed. Saturation effects are reported for the C2H2 bands. spectroscopy © 2012 Taylor and Francis.
BibTeX: @article{DeGhellinckDElseghemVaernewijck2012b, author = {De Ghellinck D'Elseghem Vaernewijck, X. and Golebiowski, D. and Herman, M.}, title = {Femto-Fourier transform-cavity enhanced absorption spectroscopy in a supersonic expansion}, journal = {Molecular Physics}, year = {2012}, volume = {110}, number = {21-22}, pages = {2735 – 2741}, doi = {10.1080/00268976.2012.701342} }
De Ghellinck D'Elseghem Vaernewijck X, Kassi S and Herman M (2012), "17O12C17O and 18O 12C17O spectroscopy in the 1.6 μm region", Molecular Physics. Vol. 110(21-22), pp. 2665 – 2671. [Abstract] [BibTeX] [DOI]
Abstract: Near infrared spectra of a carbon dioxide sample enriched with oxygen-17 have been recorded using a highresolution continuous scan Fourier transform interferometer fitted with a femto OPO/Idler laser source. Cavity enhanced absorption has been achieved in a static gas cell allowing an optimal rms noise equivalent absorption of 1.2×10-10 cm-1 Hz -1/2 per spectral element to be reached, corresponding to αmin=10-8 cm-1. Spectra were calibrated against acetylene reference line positions. Three bands in the 3v 1+v3 tetrad in both 12C17O 2 and 12C17O18O have been identified and rotationally analyzed, as well as some related hot bands, eight of which are newly reported and three with their analysis updated compared with a preliminary report (X. de Ghellinck d'Elseghem Vaernewijck et al., Chem. Phys. Lett. 514, 29 (2011)). © 2012 Taylor and Francis.
BibTeX: @article{DeGhellinckDElseghemVaernewijck2012, author = {De Ghellinck D'Elseghem Vaernewijck, X. and Kassi, S. and Herman, M.}, title = {17O12C17O and 18O 12C17O spectroscopy in the 1.6 μm region}, journal = {Molecular Physics}, year = {2012}, volume = {110}, number = {21-22}, pages = {2665 – 2671}, doi = {10.1080/00268976.2012.705346} }
De Ghellinck D'Elseghem Vaernewijck X, Kongolo Tshikala P, Lepère M and Herman M (2012), "Femto-FT-CEAS applied to carbon disulfide around 1.54 μm", Journal of Molecular Spectroscopy. Vol. 282(1), pp. 27 – 29. [Abstract] [BibTeX] [DOI]
Abstract: A femto-OPO laser fitted to a high-finesse cavity and a Fourier transform spectrometer to perform femto-FT-CEAS (for femto-Fourier transform-cavity enhanced spectroscopy) was used to record high overtones of carbon disulfide with a minimal rms equivalent absorption coefficient of 1.2 × 10 -11 cm-1 Hz-1/2 per spectral element. New vibrational states are reported for 12C32S2 and 12C32S34S and new or improved rotational constants are obtained, for the v1v2l2v3 = 3003, 2203, 0114 and 4003 states in 12C32S2 and 3003 state in 32S12C34S. © 2012 Elsevier Inc. All rights reserved.
BibTeX: @article{DeGhellinckDElseghemVaernewijck2012a, author = {De Ghellinck D'Elseghem Vaernewijck, Xavier and Kongolo Tshikala, Pardaillan and Lepère, Muriel and Herman, Michel}, title = {Femto-FT-CEAS applied to carbon disulfide around 1.54 μm}, journal = {Journal of Molecular Spectroscopy}, year = {2012}, volume = {282}, number = {1}, pages = {27 – 29}, doi = {10.1016/j.jms.2012.10.006} }
Di Lauro C, Lattanzi F, Brown LR, Sung K, Vander Auwera J, Mantz AW and Smith MAH (2012), "High resolution investigation of the 7 μm region of the ethane spectrum", Planetary and Space Science. Vol. 60(1), pp. 93 – 101. [Abstract] [BibTeX] [DOI]
Abstract: Building upon previous studies, we re-investigated the ethane spectrum between 1330 and 1610 cm -1 by combining unapodized spectra obtained at room temperature with a Bruker Fourier transform spectrometer (FTS) in Brussels and at 131 K with a Bruker FTS in Pasadena. The maximum optical path differences (MOPD) of the two datasets were 450 and 323.7 cm, corresponding to spectral resolutions of 0.0020 and 0.0028 cm -1, respectively. Of the 15,000 lines observed, over 4592 transitions were assigned to the ν 6 (at 1379 cm -1), ν 8 (at 1472 cm -1), ν 4ν 12 (at 1481 cm -1) and 2ν 4ν 9 (at 1388 cm -1) bands, and another 1044 transitions were located for the ν 4ν 8- ν 4 hot band (at 1472 cm -1). Our new analysis included an improved implementation of the Hamiltonian calculation needed to interpret the complex spectral structures caused by numerous interactions affecting these four modes of vibration. From these results, we created the first line-by-line database containing the molecular parameters for over 20,000 12C 2H 6 transitions at 7 μm. © 2011 Elsevier Ltd. All rights reserved.
BibTeX: @article{DiLauro2012, author = {Di Lauro, Carlo and Lattanzi, Franca and Brown, Linda R. and Sung, Keeyoon and Vander Auwera, Jean and Mantz, Arlan W. and Smith, Mary Ann H.}, title = {High resolution investigation of the 7 μm region of the ethane spectrum}, journal = {Planetary and Space Science}, year = {2012}, volume = {60}, number = {1}, pages = {93 – 101}, doi = {10.1016/j.pss.2011.01.008} }
Didriche K, Földes T, Lauzin C, Golebiowski D, Liévin J and Herman M (2012), "Experimental 2CH excitation in acetylene-containing van der Waals complexes", Molecular Physics. Vol. 110(21-22), pp. 2781 – 2796. [Abstract] [BibTeX] [DOI]
Abstract: Spectroscopic results are presented concerning the 2CH excitation around 1.5 mm in van der Waals complexes of acetylene (C2H2) with Ar, Kr, N2, CO2, N2O and C2H 2. Many are reviewed from the literature, with some updates. Previously unpublished results are also presented, concerning the mechanism of formation of C2H2-Ar in the supersonic jet, the assignment of new spectral structures in C2H2-N2O, and the first observation of 2CH excitation in C2H2-Ne, C 2H2-H2O, C2H2-D 2O and (C2H2)n. Lifetimes of these 2CH vibrationally excited dimers are discussed. © 2012 Taylor and Francis.
BibTeX: @article{Didriche2012a, author = {Didriche, K. and Földes, T. and Lauzin, C. and Golebiowski, D. and Liévin, J. and Herman, M.}, title = {Experimental 2CH excitation in acetylene-containing van der Waals complexes}, journal = {Molecular Physics}, year = {2012}, volume = {110}, number = {21-22}, pages = {2781 – 2796}, doi = {10.1080/00268976.2012.705347} }
Didriche K, Földes T, Lauzin C and Herman M (2012), "The 2CH excitation band in C2H2-N2O and 2CH+torsion combination bands in C2H2-N2O and C2H2-CO2", Molecular Physics. Vol. 110(21-22), pp. 2773 – 2779. [Abstract] [BibTeX] [DOI]
Abstract: A preliminary analysis of the 2CH excitation band in C2H 2-N2O in the 1.5 mm range (K. Didriche, C. Lauzin, P. Macko, M. Herman and W.J. Lafferty, Chem. Phys. Letters 469, 35 (2009).), only considering 117 low J-, and Ka-vibration-rotation lines, is significantly extended thanks to the analysis of new spectra including very regular series of lines with J/Ka up to 31/15. 1271 b-type lines were assigned. Perturbations are briefly discussed. The rotational temperature in the experiments is estimated to be 20K and the upper state mean half-time is 1.6 ns for non perturbed levels. The previous analyses of the 2CH + torsion band in C2H2-N2O and in C2H 2-CO2 (C. Lauzin, K. Didriche, T. Földes and M. Herman, Mol. Phys. 109, 2105 (2011).), are also extended to include 286 and 234 lines, respectively, also correcting for calibration errors. New rotational constants are obtained using a rigid rotor Hamiltonian by simultaneously fitting the ground, 2CH and 2CH + torsion states in C2H2-N 2O, and the latter state, only, in C2H2-CO 2. © 2012 Taylor and Francis.
BibTeX: @article{Didriche2012, author = {Didriche, K. and Földes, T. and Lauzin, C. and Herman, M.}, title = {The 2CH excitation band in C2H2-N2O and 2CH+torsion combination bands in C2H2-N2O and C2H2-CO2}, journal = {Molecular Physics}, year = {2012}, volume = {110}, number = {21-22}, pages = {2773 – 2779}, doi = {10.1080/00268976.2012.713523} }
Herman M (2012), "Foreword", Molecular Physics. Vol. 110(21-22), pp. 2619 – 2620. [BibTeX] [DOI]
BibTeX: @article{Herman2012, author = {Herman, Michel}, title = {Foreword}, journal = {Molecular Physics}, year = {2012}, volume = {110}, number = {21-22}, pages = {2619 – 2620}, doi = {10.1080/00268976.2012.707015} }
Lauzin C, Cauët E, Demaison J, Herman M, Stoll H and Liévina J (2012), "Accurate ground-state potential energy surfaces of the C2H 2-Kr and C2H2-Xe van der Waals complexes", Molecular Physics. Vol. 110(21-22), pp. 2751 – 2760. [Abstract] [BibTeX] [DOI]
Abstract: Accurate ab initio intermolecular potential energy surfaces (IPES) have been obtained for the first time for the ground electronic state of the C 2H2-Kr and C2H2-Xe van der Waals complexes. Extensive tests, including complete basis set and all-electron scalar relativistic results, support their calculation at the CCSD(T) level of theory, using small-core relativistic pseudopotentials for the rare-gas atoms and aug-cc-pVQZ basis sets extended with a set of 3s3p2d1f1g mid-bond functions. All results are corrected for the basis set superposition error. The importance of the scalar relativistic and rare-gas outer-core (n.1)d correlation effects is investigated. The calculated IPES, adjusted to analytical functions, are characterized by global minima corresponding to skew T-shaped geometries, in which the Jacobi vector positioning the rare-gas atom with respect to the center of mass of the C2H2 moiety corresponds to distances of 4.064 and 4.229Å, and angles of 65.22° and 68.67° for C 2H2-Kr and C2H2-Xe, respectively. The interaction energy of both complexes is estimated to be -151.88 (1.817 kJ mol-1) and -182.76 cm-1 (2.186 kJ mol-1), respectively. The evolution of the topology of the IPES as a function of the rare-gas atom, from He to Xe, is also discussed. © 2012 Taylor and Francis.
BibTeX: @article{Lauzin2012, author = {Lauzin, C. and Cauët, E. and Demaison, J. and Herman, M. and Stoll, H. and Liévina, J.}, title = {Accurate ground-state potential energy surfaces of the C2H 2-Kr and C2H2-Xe van der Waals complexes}, journal = {Molecular Physics}, year = {2012}, volume = {110}, number = {21-22}, pages = {2751 – 2760}, doi = {10.1080/00268976.2012.713524} }
Perry DS, Martens J, Amyay B and Herman M (2012), "Hierarchies of intramolecular vibration-rotation dynamical processes in acetylene up to 13,000 cm-1", Molecular Physics. Vol. 110(21-22), pp. 2687 – 2705. [Abstract] [BibTeX] [DOI]
Abstract: The vibration-rotation dynamics of X̃1Σ +g acetylene are computed from a spectroscopic Hamiltonian with 468 parameters fit to 19,582 vibration-rotation transitions up to 13,000 cm-1 of vibrational energy. In this energy range, both the bending and the CH stretching vibrations can reach large amplitudes, but the maximum energy remains below the threshold for isomerization to vinylidene. In contrast to the behavior at energies below 5000 cm-1 [Mol. Phys. 108, 1115 (2010)], excitation of single bright states leads, in almost all cases, to computed intramolecular vibrational redistribution (IVR) that is irreversible on the timescales investigated. Hierarchies of IVR processes on timescales ranging from 20 fs to 20 ps result when different bright states are excited. Different parts of the vibrational quantum number space are explored as a result of the four different classes of coupling terms: vibrational l-type resonance, anharmonic resonances, the rotational l-type resonance, and Coriolis couplings. The initial IVR rates are very different depending on whether the bright states are bending states or stretching states, normal modes or local modes, edge states or interior states. However, the rates of the rotationally mediated couplings do not depend substantially on these distinctions. © 2012 Taylor and Francis.
BibTeX: @article{Perry2012, author = {Perry, David S. and Martens, Jonathan and Amyay, Badr and Herman, Michel}, title = {Hierarchies of intramolecular vibration-rotation dynamical processes in acetylene up to 13,000 cm-1}, journal = {Molecular Physics}, year = {2012}, volume = {110}, number = {21-22}, pages = {2687 – 2705}, doi = {10.1080/00268976.2012.711493} }
Predoi-Cross A, Herman M, Fusina L and Di Lonardo G (2012), "The far infrared spectrum of trans-formic acid: An extension up to 175cm-1 ", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 113(11), pp. 1134 – 1137. [Abstract] [BibTeX] [DOI]
Abstract: The far infrared spectrum of HCOOH was recorded at a high resolution (0.0009cm-1) and long path length (72m) at the far-infrared beamline, Canadian Light Source. Spectra were recorded in the region 62-300cm-1, showing transitions from the trans-isomer.Ground state rotational transitions with Ka up to 30, were identified up to 175cm-1, extending the observation reported in the literature. A total of 3321 transitions were assigned and fitted together with previous (4149) published data. An improved set of rotational parameters was obtained adopting the symmetric top (A) reduction of the rotational Hamiltonian in the Ir representation. The newly measured far infrared transitions allowed the determination of all diagonal and off diagonal 8th order parameters L and of some of the diagonal 10th order parameters P. © 2012 Elsevier Ltd.
BibTeX: @article{PredoiCross2012a, author = {Predoi-Cross, Adriana and Herman, Michel and Fusina, Luciano and Di Lonardo, Gianfranco}, title = {The far infrared spectrum of trans-formic acid: An extension up to 175cm-1 }, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2012}, volume = {113}, number = {11}, pages = {1134 – 1137}, doi = {10.1016/j.jqsrt.2012.01.026} }
Predoi-Cross A, Herman M, Fusina L and Di Lonardo G (2012), "The infrared spectrum of 13C2H2 in the 60-2600 cm-1 region: Bending states up to v4+v 5=4", Molecular Physics. Vol. 110(21-22), pp. 2621 – 2632. [Abstract] [BibTeX] [DOI]
Abstract: The vibration-rotation spectra of 13C substituted acetylene, 13C2H2, have been recorded in the region between 60 and 2600 cm-1 at an effective resolution ranging from 0.001 to 0.006 cm-1. Three different instruments were used to collect the experimental data in the extended spectral interval investigated. In total 9529 rotation vibration transitions have been assigned to 101 bands involving the bending states up to vtot=v4=v-1=4, allowing the characterization of the ground state and of 33 vibrationally excited states. All the bands involving states up to vtot=3 have been analyzed simultaneously by adopting a model Hamiltonian which takes into account the vibration and rotation l-type resonances. The derived spectroscopic parameters reproduce the transition wavenumbers with a RMS value of the order of the experimental uncertainty. Using the same model, larger discrepancies between observed and calculated values have been obtained for transitions involving states with vtot=4. These could be satisfactorily reproduced only by adopting a set of effective constants for each vibrational manifold, in addition to the previously determined parameters, which were constrained in the analysis. © 2012 Taylor and Francis.
BibTeX: @article{PredoiCross2012, author = {Predoi-Cross, Adriana and Herman, Michel and Fusina, Luciano and Di Lonardo, Gianfranco}, title = {The infrared spectrum of 13C2H2 in the 60-2600 cm-1 region: Bending states up to v4+v 5=4}, journal = {Molecular Physics}, year = {2012}, volume = {110}, number = {21-22}, pages = {2621 – 2632}, doi = {10.1080/00268976.2012.705345} }
Sanzharov M, Vander Auwera J, Pirali O, Roy P, Brubach J-B, Manceron L, Gabard T and Boudon V (2012), "Self and N 2 collisional broadening of far-infrared methane lines measured at the SOLEIL synchrotron", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 113(15), pp. 1874 – 1886. [Abstract] [BibTeX] [DOI]
Abstract: Following our recent study devoted to measurements of intensities of pure rotation lines of methane, room temperature far infrared spectra of methane diluted in nitrogen at five total pressures between 100 and 800hPa have been recorded at the AILES beamline of the SOLEIL synchrotron. One hundred and five N 2 broadening coefficients of methane pure rotation lines have been measured in the 83-261cm -1 spectral range using multi-spectrum non-linear least squares fitting of Voigt profiles. Pressure-induced line shifts were not needed to fit the spectra to the noise level and line mixing effects were neglected. One hundred and seventy-six self broadening coefficients have also been measured in the 59-288cm -1 spectral range using the pure methane spectra recorded in our previous work. The measured N 2 broadening coefficients were compared to semi-classical calculations. © 2012 Elsevier Ltd.
BibTeX: @article{Sanzharov2012, author = {Sanzharov, M. and Vander Auwera, J. and Pirali, O. and Roy, P. and Brubach, J.-B. and Manceron, L. and Gabard, T. and Boudon, V.}, title = {Self and N 2 collisional broadening of far-infrared methane lines measured at the SOLEIL synchrotron}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2012}, volume = {113}, number = {15}, pages = {1874 – 1886}, doi = {10.1016/j.jqsrt.2012.06.001} }
Tudorie M, Földes T, Vandaele A and Vander Auwera J (2012), "CO 2 pressure broadening and shift coefficients for the 1-0 band of HCl and DCl", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 113(11), pp. 1092 – 1101. [Abstract] [BibTeX] [DOI]
Abstract: CO 2 broadened spectra of the 1-0 band of H 35Cl and H 37Cl, observed near 2886cm -1, and the 1-0 band of D 35Cl and D 37Cl, located near 2089cm -1, have been recorded at room temperature and five total pressures between 150 and 700Torr, using a Bruker IFS125HR Fourier transform spectrometer. Spectra of pure HCl were also recorded. CO 2 broadening and shift coefficients of HCl and DCl have been measured using multi-spectrum non-linear least squares fitting of Voigt profiles. The analysis of the 1-0 band of DCl was complicated by the presence of overlapping CO 2 bands, which were included in the treatment as absorption coefficients calculated taking line-mixing effects into account. © 2012 Elsevier Ltd.
BibTeX: @article{Tudorie2012a, author = {Tudorie, M. and Földes, T. and Vandaele, A.C. and Vander Auwera, J.}, title = {CO 2 pressure broadening and shift coefficients for the 1-0 band of HCl and DCl}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2012}, volume = {113}, number = {11}, pages = {1092 – 1101}, doi = {10.1016/j.jqsrt.2012.01.025} }
Tudorie M, Ilyushin V, Auwera JV, Pirali O, Roy P and Huet T (2012), "Synchrotron FTIR spectroscopy of weak torsional bands: A case study of cis-methyl formate", Journal of Chemical Physics. Vol. 137(6) [Abstract] [BibTeX] [DOI]
Abstract: The far infrared spectrum of cis-methyl formate has been recorded on the AILES beamline of the synchrotron SOLEIL using a Fourier transform infrared spectrometer coupled to a long path cell. The very weak fundamental band associated with the methyl-top torsion mode (ν 18) was observed. The frequency analysis was performed using the rho axis method, and the microwave and millimeter-wave data from the literature. A precise determination of the band origins (ν18A 132.4303 cm -1 and ν18E 131.8445 cm -1) and of the barrier height V 3 370.7398 (58) cm -1 have been obtained. The intensity of the ν 18 fundamental band was determined to be 3.4 × 10 -21 cm -1(molecule cm -2) at 297 K, equally shared among A-A and E-E transitions, thus leading to a dipole moment component μ c (3) equal to 0.0483 D. The results were compared with the ab initio calcula-tions of Senent [Astrophys. J. 627, 567 (2005)]10.1086/430201. © 2012 American Institute of Physics.
BibTeX: @article{Tudorie2012, author = {Tudorie, M. and Ilyushin, V. and Auwera, J. Vander and Pirali, O. and Roy, P. and Huet, T.R.}, title = {Synchrotron FTIR spectroscopy of weak torsional bands: A case study of cis-methyl formate}, journal = {Journal of Chemical Physics}, year = {2012}, volume = {137}, number = {6}, doi = {10.1063/1.4740250} }
Villa M, Fusina L, Nivellini G, Didriche K, De Ghellinck D'Elseghem Vaernewijck X and Herman M (2012), "The infrared spectrum of propyne in the range 6200-6700 cm -1 ", Chemical Physics. Vol. 402, pp. 14 – 21. [Abstract] [BibTeX] [DOI]
Abstract: The absorption spectrum of propyne (CH 3CCH) has been investigated in the range 6200-6700 cm -1. Data were obtained using three different experimental techniques: conventional FTIR experiments (room temperature, 0.018 cm -1 resolution, 10 m absorption path), FTIR experiments using a femtosecond broadband absorption source and a build up cavity (room temperature, 0.02 cm -1 resolution, absorption path between 1500 and 12,000 m), cavity ring down spectroscopy to probe a propyne/Ar supersonic expansion (T rot ≈ 20 K, sub-Doppler resolution, 720 m effective absorption path length). The analysis focused on one perpendicular ( ν1+ν6±1) and four parallel (2ν 1, ν 1 + ν 2, ν 1 + ν 3 + ν 5, ν1+ ν3+2ν90) bands, all perturbed by a complex system of Coriolis and anharmonic interactions. A model Hamiltonian was built, including all symmetry allowed perturbations between the upper levels of the studied bands but not accounting for additional interacting states. In total 1176 rovibrational transitions have been assigned and simultaneously fitted (σ = 0.0029 cm -1), leading to a set of effective rovibrational parameters. The resulting polyad structure is discussed and additional bands identified in the spectral range are tentatively assigned. © 2012 Elsevier B.V. All rights reserved.
BibTeX: @article{Villa2012, author = {Villa, Mattia and Fusina, Luciano and Nivellini, Giandomenico and Didriche, Keevin and De Ghellinck D'Elseghem Vaernewijck, Xavier and Herman, Michel}, title = {The infrared spectrum of propyne in the range 6200-6700 cm -1 }, journal = {Chemical Physics}, year = {2012}, volume = {402}, pages = {14 – 21}, doi = {10.1016/j.chemphys.2012.03.020} }
Amyay B, Fayt A and Herman M (2011), "Accurate partition function for acetylene, 12C 2H 2, and related thermodynamical quantities", Journal of Chemical Physics. Vol. 135(23) [Abstract] [BibTeX] [DOI]
Abstract: The internal partition function (Q int) of ethyne (acetylene), 12C 2H 2, is calculated by explicit summation of the contribution of all individual vibration-rotation energy levels up to 15 000 cm -1. The corresponding energies are predicted from a global model and constants reproducing within 3σ all 18 415 published vibration-rotation lines in the literature involving vibrational states up to 8900 cm -1, as produced by Amyay J. Mol. Spectrosc. 267, 80 (2011). Values of Q int, with distinct calculations for para and ortho species are provided from 1 to 2000 K, in step of 1 K. The total internal partition function at 298.15 K is 104.224387(47) or 416.89755(19), with the nuclear degeneracy spin factors taken as 1/4: 3/4 (astronomer convention) or 1:3 (atmospheric convention), respectively, for para:ortho species. The Helmholtz function, Gibbs enthalpy function, entropy, and specific heat at constant pressure are also calculated over the same temperature range. Accuracies as well as the missing contribution of the vinylidene isomer of acetylene in the calculations are discussed. © 2011 American Institute of Physics.
BibTeX: @article{Amyay2011, author = {Amyay, B. and Fayt, A. and Herman, M.}, title = {Accurate partition function for acetylene, 12C 2H 2, and related thermodynamical quantities}, journal = {Journal of Chemical Physics}, year = {2011}, volume = {135}, number = {23}, note = {All Open Access, Bronze Open Access}, doi = {10.1063/1.3664626} }
Amyay B, Herman M, Fayt A, Campargue A and Kassi S (2011), "Acetylene, 12C2H2: Refined analysis of CRDS spectra around 1.52 μm", Journal of Molecular Spectroscopy. Vol. 267(1-2), pp. 80 – 91. [Abstract] [BibTeX] [DOI]
Abstract: The analysis of CW-cavity ring down absorption spectra of 12C2H2 previously reported by Robert et al. (Mol. Phys. 106 (2008) 2581) was improved in the range 6667-7015 cm -1. Some 1825 lines were newly assigned. They either belong to 105 new sub-bands, involving 69 previously unreported sub-states, or extend assignments in 35 already known sub-bands. A global fit procedure of line positions from the full 12C2H2 database containing 18 415 lines, including those newly assigned, was performed, accessing vibrational states up to 8900 cm-1. Coriolis interactions were systematically introduced in the global Hamiltonian, which also accounted for higher order vibrational constants and considered the role of higher excited bending states than before. The dimensionless standard deviation of the fit was 1.07 and 396 effective vibration-rotation parameters were determined. Two local, interpolyad couplings were evidenced for the first time. A set of 121 new lines from 12CH13CH present in natural abundance in the gas sample were also assigned. © 2011 Elsevier Inc. All rights reserved.
BibTeX: @article{Amyay2011a, author = {Amyay, B. and Herman, M. and Fayt, A. and Campargue, A. and Kassi, S.}, title = {Acetylene, 12C2H2: Refined analysis of CRDS spectra around 1.52 μm}, journal = {Journal of Molecular Spectroscopy}, year = {2011}, volume = {267}, number = {1-2}, pages = {80 – 91}, doi = {10.1016/j.jms.2011.02.015} }
Boudon V, Gabard T, Pirali O, Roy P, Brubach J-B, Manceron L, Vander Auwera J, Coustenis A and Lellouch E (2011), "The far infrared spectrum of methane in the Titan's atmosphere; [Le spectre infrarouge lointain du méthane dans l'atmosphère de Titan]", Actualite Chimique. (356-357), pp. 97 – 99. [Abstract] [BibTeX]
Abstract: The far infrared spectrum of methane is observed in emission in the stratosphere of Titan, Saturn's main satellite, allowing to determine its concentration in this environment. However this spectrum, which has a very low intensity because it is induced by the centrifugal distortion of the molecule only, was poorly characterized up to now. For the first time, it has been recorded, in absorption and at high resolution, at the AILES beamline of the SOLEIL synchrotron. Measurements have been performed for both pure methane and methanenitrogen mixtures. The intensities of methane lines and coefficients characterizing the broadening of these lines induced by collisions with nitrogen have been accurately determined. These new spectroscopic data, essential to analyze measurements in planetology, will most probably improve our understanding of physicochemical processes in planetary atmospheres where methane is often present.
BibTeX: @article{Boudon2011, author = {Boudon, Vincent and Gabard, Tony and Pirali, Olivier and Roy, Pascale and Brubach, Jean-Blaise and Manceron, Laurent and Vander Auwera, Jean and Coustenis, Athena and Lellouch, Emmanuel}, title = {The far infrared spectrum of methane in the Titan's atmosphere; [Le spectre infrarouge lointain du méthane dans l'atmosphère de Titan]}, journal = {Actualite Chimique}, year = {2011}, number = {356-357}, pages = {97 – 99} }
De Ghellinck D'Elseghem Vaernewijck X, Kassi S and Herman M (2011), "17O12C17O and 18O 12C17O overtone spectroscopy in the 1.64 μm region", Chemical Physics Letters. Vol. 514(1-3), pp. 29 – 31. [Abstract] [BibTeX] [DOI]
Abstract: Near infrared spectra of a carbon dioxide sample enriched with oxygen-17 have been recorded using a high resolution continuous scan Fourier transform interferometer fitted with a femto OPO laser source. Cavity enhanced absorption has been achieved in a static gas cell allowing for an optimal rms noise equivalent absorption of 4.4 × 10-9 cm-1 Hz -1/2 per spectral element to be reached, corresponding to αmin = 3 × 10-7 cm-1. The 3ν1 + ν3 and related hot bands in 12C17O2 and the 3ν1 + ν3 R-branch in 12C17O18O have been identified and rotationally analyzed. © 2011 Elsevier B.V. All rights reserved.
BibTeX: @article{DeGhellinckDElseghemVaernewijck2011, author = {De Ghellinck D'Elseghem Vaernewijck, X. and Kassi, S. and Herman, M.}, title = {17O12C17O and 18O 12C17O overtone spectroscopy in the 1.64 μm region}, journal = {Chemical Physics Letters}, year = {2011}, volume = {514}, number = {1-3}, pages = {29 – 31}, doi = {10.1016/j.cplett.2011.08.025} }
Didriche K, Lauzin C, Földes T, Golebiowski D, Herman M and Leforestier C (2011), "High resolution overtone spectroscopy of the acetylene van der Waals dimer, (12C2H2)2", Physical Chemistry Chemical Physics. Vol. 13(31), pp. 14010 – 14018. [Abstract] [BibTeX] [DOI]
Abstract: CW-cavity ring down spectroscopy was used to record in a free jet expansion the spectrum of the absorption band in (12C2H 2)2 with origin at 6547.6 cm-1. It is a perpendicular band and corresponds to 2CH excitation in the hat unit of the T-shaped dimer. Calibration (better than ±1 × 10-3 cm-1 accuracy) and ring-down time (130 μs) were improved compared to a previous contribution (Didriche et al. Mol. Phys., 2010, 108, 2158-2164). A line-by-line analysis was achieved. Three series of lines were identified involving levels with A1+, E+ and B 1+ ground state tunneling symmetries, confirming the spectral and symmetry analyses reported in the literature for the 1CH excitation band (Fraser et al. J. Chem. Phys., 1988, 89, 6028-6045). 164 vibration-rotation-tunneling lines were assigned in the K′a- K″a= 2-3,0-1,2-1 and 4-3 sub-bands and effective rigid rotor vibration-rotation constants were obtained by simultaneously fitting 1CH and 2CH lines with the same symmetry series. Perturbations affecting the Ka stacks, in particular, are reported. The tunneling frequency in 2CH is estimated to be ν2CHtunn = 270 MHz for the Ka = 0 stack. The rotational temperature is determined to be 23 K from relative line intensities and the lifetime of the dimer in the 2CH hat state is estimated to be 1 ns from individual line widths. © the Owner Societies 2011.
BibTeX: @article{Didriche2011, author = {Didriche, K. and Lauzin, C. and Földes, T. and Golebiowski, D. and Herman, M. and Leforestier, C.}, title = {High resolution overtone spectroscopy of the acetylene van der Waals dimer, (12C2H2)2}, journal = {Physical Chemistry Chemical Physics}, year = {2011}, volume = {13}, number = {31}, pages = {14010 – 14018}, doi = {10.1039/c1cp20561g} }
Jacquinet-Husson N, Crepeau L, Armante R, Boutammine C, Chédin A, Scott N, Crevoisier C, Capelle V, Boone C, Poulet-Crovisier N, Barbe A, Campargue A, Chris Benner D, Benilan Y, Bézard B, Boudon V, Brown L, Coudert L, Coustenis A, Dana V, Devi V, Fally S, Fayt A, Flaud J-M, Goldman A, Herman M, Harris G, Jacquemart D, Jolly A, Kleiner I, Kleinböhl A, Kwabia-Tchana F, Lavrentieva N, Lacome N, Xu L-H, Lyulin O, Mandin J-Y, Maki A, Mikhailenko S, Miller C, Mishina T, Moazzen-Ahmadi N, Müller H, Nikitin A, Orphal J, Perevalov V, Perrin A, Petkie D, Predoi-Cross A, Rinsland C, Remedios J, Rotger M, Smith M, Sung K, Tashkun S, Tennyson J, Toth R, Vandaele A-C and Vander Auwera J (2011), "The 2009 edition of the GEISA spectroscopic database", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 112(15), pp. 2395 – 2445. [Abstract] [BibTeX] [DOI]
Abstract: The updated 2009 edition of the spectroscopic database GEISA (Gestion et Etude des Informations Spectroscopiques Atmosphériques; Management and Study of Atmospheric Spectroscopic Information) is described in this paper. GEISA is a computer-accessible system comprising three independent sub-databases devoted, respectively, to: line parameters, infrared and ultraviolet/visible absorption cross-sections, microphysical and optical properties of atmospheric aerosols. In this edition, 50 molecules are involved in the line parameters sub-database, including 111 isotopologues, for a total of 3,807,997 entries, in the spectral range from 10-6 to 35,877.031cm-1.The successful performances of the new generation of hyperspectral sounders depend ultimately on the accuracy to which the spectroscopic parameters of the optically active atmospheric gases are known, since they constitute an essential input to the forward radiative transfer models that are used to interpret their observations. Currently, GEISA is involved in activities related to the assessment of the capabilities of IASI (Infrared Atmospheric Sounding Interferometer; http://smsc.cnes.fr/IASI/index.htm) on board the METOP European satellite through the GEISA/IASI database derived from GEISA. Since the Metop-A (http://www.eumetsat.int) launch (19 October 2006), GEISA is the reference spectroscopic database for the validation of the level-1 IASI data. Also, GEISA is involved in planetary research, i.e., modeling of Titan's atmosphere, in the comparison with observations performed by Voyager, or by ground-based telescopes, and by the instruments on board the Cassini-Huygens mission.GEISA, continuously developed and maintained at LMD (Laboratoire de Météorologie Dynamique, France) since 1976, is implemented on the IPSL/CNRS (France) "Ether" Products and Services Centre WEB site (http://ether.ipsl.jussieu.fr), where all archived spectroscopic data can be handled through general and user friendly associated management software facilities. More than 350 researchers are registered for on line use of GEISA. © 2011 Elsevier Ltd.
BibTeX: @article{JacquinetHusson2011, author = {Jacquinet-Husson, N. and Crepeau, L. and Armante, R. and Boutammine, C. and Chédin, A. and Scott, N.A. and Crevoisier, C. and Capelle, V. and Boone, C. and Poulet-Crovisier, N. and Barbe, A. and Campargue, A. and Chris Benner, D. and Benilan, Y. and Bézard, B. and Boudon, V. and Brown, L.R. and Coudert, L.H. and Coustenis, A. and Dana, V. and Devi, V.M. and Fally, S. and Fayt, A. and Flaud, J.-M. and Goldman, A. and Herman, M. and Harris, G.J. and Jacquemart, D. and Jolly, A. and Kleiner, I. and Kleinböhl, A. and Kwabia-Tchana, F. and Lavrentieva, N. and Lacome, N. and Xu, Li-Hong and Lyulin, O.M. and Mandin, J.-Y. and Maki, A. and Mikhailenko, S. and Miller, C.E. and Mishina, T. and Moazzen-Ahmadi, N. and Müller, H.S.P. and Nikitin, A. and Orphal, J. and Perevalov, V. and Perrin, A. and Petkie, D.T. and Predoi-Cross, A. and Rinsland, C.P. and Remedios, J.J. and Rotger, M. and Smith, M.A.H. and Sung, K. and Tashkun, S. and Tennyson, J. and Toth, R.A. and Vandaele, A.-C. and Vander Auwera, J.}, title = {The 2009 edition of the GEISA spectroscopic database}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2011}, volume = {112}, number = {15}, pages = {2395 – 2445}, doi = {10.1016/j.jqsrt.2011.06.004} }
Lattanzi F, Di Lauro C and Auwera JV (2011), "Extended analysis of the high resolution spectrum of C 2H 6 near 7μm: The v 6, v 8, v 4+ v 12, 2v 4+v 9 vibrational system, and associated hot transitions", Molecular Physics. Vol. 109(17-18), pp. 2219 – 2235. [Abstract] [BibTeX] [DOI]
Abstract: The room temperature high resolution infrared spectrum of C 2H 6 between 1330 and 1610cm -1, the region of the 6 and 8 fundamentals, has been re-investigated owing to the relevance of this spectral region in atmospheric and planetary applied research. The assignments of transitions from the ground vibrational state to the upper states v 6, v 8, v 4+v 12 and 2v 4+v 9 (4592 in total) and from the lower state v 4 to the upper state v 4+v 8 (1090 lines) have been considerably extended with respect to our previous work [F. Lattanzi, C. di Lauro and J. Vander Auwera, J. Mol. Spectrosc. 248 (2008) 134-145], especially for the hot transitions. In particular, three new series of perturbation activated transitions were found, with ΔK=±2, made observable by the resonance of the type l(Δl=±2, ΔK=±1) within v 8. Also, new P-transitions to v 6 were found, made observable by the x,y-Coriolis resonance with v 8, at the values of K from 15 to 18. The extension of the assignments in the high frequency wing of v 8 and their analysis allowed the discovery of two additional resonance interactions. The first interaction, a higher order Coriolis-type between v 8(±K, l=±1) and v 6(K±2, l=0), induces a few detectable transitions to v 6 with ΔK=3. The second interaction, of the type l(Δl=±2, ΔK=±1), comes to resonance between v 8(k=19, ±l=±1) and 2v 4+v 9 (k=±20, l=±1). This last resonance and the x,y-Coriolis resonance of v 6 and 2v 4+v 9 allows one to observe several transitions to the 2v 4+v 9 vibrational state. The extension of the assignments in the (v 4+v 8)-v 4 hot band allowed discovery of a resonance interaction of the type l(Δl=±2, ΔK=±1) between the states v 4+v 8 and 2v 4+v 12, in addition to their well known Fermi-type interaction. The K-values before and after the level crossing could be determined for both interactions. Better values were also determined for the J-structure parameters B, D J and D JK in the v 4 state, from 410 selected combination differences. Least squares fit calculations, performed on 2084 upper state energy levels for the cold system (RMS of 3.69×10 -3cm -1) and 500 for the hot system (RMS of 6.62×10 -3cm -1), required a more sophisticated Hamiltonian model than in our previous work. Copyright © 2011 Taylor and Francis Group, LLC.
BibTeX: @article{Lattanzi2011a, author = {Lattanzi, F. and Di Lauro, C. and Auwera, J. Vander}, title = {Extended analysis of the high resolution spectrum of C 2H 6 near 7μm: The v 6, v 8, v 4+ v 12, 2v 4+v 9 vibrational system, and associated hot transitions}, journal = {Molecular Physics}, year = {2011}, volume = {109}, number = {17-18}, pages = {2219 – 2235}, doi = {10.1080/00268976.2011.604353} }
Lattanzi F, Di Lauro C and Vander Auwera J (2011), "Toward the understanding of the high resolution infrared spectrum of C 2H6 near 3.3 μm", Journal of Molecular Spectroscopy. Vol. 267(1-2), pp. 71 – 79. [Abstract] [BibTeX] [DOI]
Abstract: The Fourier transform infrared spectrum of ethane between 2860 and 3060 cm-1 has been re-investigated under high resolution at 229 K. The infrared absorption in this region is due mainly to the CH stretching fundamentals ν5 (parallel band) and ν7 (degenerate perpendicular band), and to the parallel combination system ν8 + ν11 (A4s, A3s). All the relevant perturbation mechanisms affecting the observed absorption patterns have been clarified. In particular, the main perturbers of the ν7 state are identified to be the degenerate vibrational combination states ν8 + ν11 (l-type interaction) and ν3 + 2ν4 + ν8 (Fermi-type interaction). Because of the last interaction, the K″ΔK = -6 transitions occur with intensities comparable to both the infrared active fundamental ν7 and the almost dark combination ν3 + 2ν4 + ν8. The parallel combination system ν8 + ν11 (A 4s, A3s) is overlapped and heavily perturbed by the nearby parallel system ν4 + ν11 + ν12 (A4s, A3s), whose K-structure is spread by the strong z-Coriolis interaction of its two vibrational components. In this work, 95 new transitions to the perturbers of ν7 have been assigned. They belong mostly to the degenerate vibrational states ν8 + ν11 (E1d) and ν3 + 2ν4 + ν8 (E1d), and to the parallel system ν8 + ν11 (A4s, A3s). A least squares fit calculation, limited to the ν7 degenerate fundamental and its degenerate perturbers ν8 + ν11, ν3 + 2ν4 + ν8, ν4 + ν11 + ν12, and ν3 + 3ν4 + ν12 was performed. From the results of this fit, we created a line-by-line database containing the molecular parameters for 4969 transitions in these five bands of 12C2H6. Finally, we identified the degenerate combination band ν2 + ν8 (62 observed transitions) to be the main perturber (x, y-Coriolis-type interaction) of the parallel fundamental ν5. © 2011 Elsevier Inc. All rights reserved.
BibTeX: @article{Lattanzi2011, author = {Lattanzi, F. and Di Lauro, C. and Vander Auwera, J.}, title = {Toward the understanding of the high resolution infrared spectrum of C 2H6 near 3.3 μm}, journal = {Journal of Molecular Spectroscopy}, year = {2011}, volume = {267}, number = {1-2}, pages = {71 – 79}, doi = {10.1016/j.jms.2011.02.003} }
Lauzin C, Didriche K, Földes T and Herman M (2011), "Torsional excitation in the 2CH vibrational overtone of the C 2H 2-CO 2 and C 2H 2-N 2O van der Waals complexes", Molecular Physics. Vol. 109(17-18), pp. 2105 – 2109. [Abstract] [BibTeX] [DOI]
Abstract: Infrared spectra of the weakly-bound C 2H 2-CO 2 and C 2H 2-N 2O complexes in the region of the 2CH acetylene overtone band (∼1.52μm) were recorded using CW-cavity ring down spectroscopy in a continuous supersonic expansion. A new, c-type combination band is observed in each case. The rotational analysis of low J, K lines is performed and rotational constants are obtained. The band origins are 40.491(2) and 40.778(2) cm -1 higher in energy than the 2CH excitation bands for C 2H 2-CO 2 and C 2H 2-N 2O, respectively. The combination band is assigned in each case as involving intermolecular torsional excitation combined to 2CH. The values of the torsional vibrational frequency and of the x CH/torsion anharmonicity constant are briefly discussed. Copyright © 2011 Taylor and Francis Group, LLC.
BibTeX: @article{Lauzin2011, author = {Lauzin, C. and Didriche, K. and Földes, T. and Herman, M.}, title = {Torsional excitation in the 2CH vibrational overtone of the C 2H 2-CO 2 and C 2H 2-N 2O van der Waals complexes}, journal = {Molecular Physics}, year = {2011}, volume = {109}, number = {17-18}, pages = {2105 – 2109}, note = {All Open Access, Green Open Access}, doi = {10.1080/00268976.2011.593572} }
Leforestier C, Tekin A, Jansen G and Herman M (2011), "First principles potential for the acetylene dimer and refinement by fitting to experiments", Journal of Chemical Physics. Vol. 135(23) [Abstract] [BibTeX] [DOI]
Abstract: We report the definition and refinement of a new first principles potential for the acetylene dimer. The ab initio calculations were performed with the DFT-SAPT combination of symmetry-adapted intermolecular perturbation method and density functional theory, and fitted to a model site-site functional form. Comparison of the calculated microwave spectrum with experimental data revealed that the barriers to isomerization were too low. This potential was refined by fitting the model parameters in order to reproduce the observed transitions, an excellent agreement within ∼1 MHz being achieved. © 2011 American Institute of Physics.
BibTeX: @article{Leforestier2011, author = {Leforestier, Claude and Tekin, Adem and Jansen, Georg and Herman, Michel}, title = {First principles potential for the acetylene dimer and refinement by fitting to experiments}, journal = {Journal of Chemical Physics}, year = {2011}, volume = {135}, number = {23}, doi = {10.1063/1.3668283} }
Liévin J, Demaison J, Herman M, Fayt A and Puzzarini C (2011), "Comparison of the experimental, semi-experimental and ab initio equilibrium structures of acetylene: Influence of relativisitic effects and of the diagonal Born-Oppenheimer corrections", Journal of Chemical Physics. Vol. 134(6) [Abstract] [BibTeX] [DOI]
Abstract: The equilibrium structure of acetylene (also named ethyne) has been reinvestigated to resolve the small discrepancies noted between different determinations. The size of the system as well as the large amount of available experimental data provides the quite unique opportunity to check the magnitude and relevance of various contributions to equilibrium structure as well as to verify the accuracy of experimental results. With respect to pure theoretical investigation, quantum-chemical calculations at the coupled-cluster level have been employed together with extrapolation to the basis set limit, consideration of higher excitations in the cluster operator, inclusion of core correlation effects as well as relativistic and diagonal Born-Oppenheimer corrections. In particular, it is found that the extrapolation to the complete basis set limit, the inclusion of higher excitations in the electronic-correlation treatment and the relativistic corrections are of the same order of magnitude. It also appears that a basis set as large as a core-valence quintuple-zeta set is required for accurately accounting for the inner-shell correlation contribution. From a pure experimental point of view, the equilibrium structure has been determined using very accurate rotational constants recently obtained by a global analysis (that is to say that all non-negligible interactions are explicitely included in the Hamiltonian matrix) of rovibrational spectra. Finally, a semi-experimental equilibrium structure (where the equilibrium rotational constants are obtained from the experimental ground state rotational constants and computed rovibrational corrections) has been obtained from the available experimental ground-state rotational constants for ten isotopic species corrected for computed vibrational corrections. Such a determination led to the revision of the ground-state rotational constants of two isotopologues, thus showing that structural determination is a good method to identify errors in experimental rotational constants. The three structures are found in a very good agreement, and our recommended values are rCC 120.2958(7) pm and rCH 106.164(1) pm. © 2011 American Institute of Physics.
BibTeX: @article{Lievin2011, author = {Liévin, J. and Demaison, J. and Herman, M. and Fayt, A. and Puzzarini, C.}, title = {Comparison of the experimental, semi-experimental and ab initio equilibrium structures of acetylene: Influence of relativisitic effects and of the diagonal Born-Oppenheimer corrections}, journal = {Journal of Chemical Physics}, year = {2011}, volume = {134}, number = {6}, doi = {10.1063/1.3553203} }
Moudens A, Georges R, Benidar A, Amyay B, Herman M, Fayt A and Plez B (2011), "Emission spectroscopy from optically thick laboratory acetylene samples at high temperature", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 112(3), pp. 540 – 549. [Abstract] [BibTeX] [DOI]
Abstract: Recently, a high temperature source has been used to produce high temperature emission spectra of acetylene in the 3 γm spectral range, under Doppler limited resolution, and the complete spectral assignment has been performed using a global rovibrational Hamiltonian [Amyay B, Robert S, Herman M, Fayt A, Raghavendra B, Moudens A et al. Vibration-rotation pattern in acetylene (II): Introduction to Coriolis coupling in the global model and analysis of emission spectra of hot acetylene around 3 γm. J Chem Phys 2009;131:114301]. The present investigation focuses on the relative emission line intensities which are observed to be affected. The strongest lines intensity may be considerably reduced for high column density acetylene samples, hence affecting the 3:1 ortho:para intensity ratio. A radiative model is developed to take into account the effects generated by the strong opacity of the acetylene samples including self-absorption and absorption of the radiation emitted by the hot environment. The model is used to extract the absolute concentration of the high temperature acetylene samples from the observed relative spectral intensities. The relevance of the procedure for infrared remote sensing in high temperature astrophysical environments, such as circumstellar envelopes of cool carbon rich evolved stars, is discussed. © 2010 Elsevier Ltd.
BibTeX: @article{Moudens2011, author = {Moudens, Audrey and Georges, Robert and Benidar, Abdessamad and Amyay, Badr and Herman, M. and Fayt, André and Plez, Bertrand}, title = {Emission spectroscopy from optically thick laboratory acetylene samples at high temperature}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2011}, volume = {112}, number = {3}, pages = {540 – 549}, doi = {10.1016/j.jqsrt.2010.10.012} }
Predoi-Cross A, Herman M, Fusina L and Di Lonardo G (2011), "The far-infrared spectrum of 12C2HD", Molecular Physics. Vol. 109(4), pp. 559 – 563. [Abstract] [BibTeX] [DOI]
Abstract: The infrared spectrum of 12C2HD has been studied using synchrotron radiation at the far-infrared beam line, Canadian Light Source, Saskatoon, Canada. The spectra were recorded at a resolution of 0.00096 cm-1 in the 60 to 360 cm-1 range using a Bruker IFS 125 Fourier transform spectrometer. In total, 821 vibration rotation lines were observed and assigned to the P(J), Q(J) and R(J) transitions of the v 5←v4 difference band and associated hot bands with J up to 35 and (v4+v5) up to 3. These new transitions were analysed together with 4518 transitions involving bending states with (v I+v5) up to 3 available in the literature. The spectroscopic parameters obtained from the fit reproduce 4909 transitions with a standard deviation of 0.00028 cm-1. The v5←v 4 bands of 13CH12CD and 12CH 13CD were also detected and analysed. © 2011 Taylor & Francis.
BibTeX: @article{PredoiCross2011, author = {Predoi-Cross, A. and Herman, M. and Fusina, L. and Di Lonardo, G.}, title = {The far-infrared spectrum of 12C2HD}, journal = {Molecular Physics}, year = {2011}, volume = {109}, number = {4}, pages = {559 – 563}, note = {All Open Access, Green Open Access}, doi = {10.1080/00268976.2010.536170} }
Softley TP, Boudon V, De Natale P, Fusina L, Herman M and Quack M (2011), "22nd Colloquium on High Resolution Molecular Spectroscopy: Special Issue dedicated to Gianfranco di Lonardo", Molecular Physics. Vol. 109(17-18), pp. 2069 – 2070. [BibTeX] [DOI]
BibTeX: @article{Softley2011, author = {Softley, Timothy P. and Boudon, Vincent and De Natale, Paolo and Fusina, Luciano and Herman, Michel and Quack, Martin}, title = {22nd Colloquium on High Resolution Molecular Spectroscopy: Special Issue dedicated to Gianfranco di Lonardo}, journal = {Molecular Physics}, year = {2011}, volume = {109}, number = {17-18}, pages = {2069 – 2070}, doi = {10.1080/00268976.2011.620772} }
Vaernewijck XGD, Didriche K, Lauzin C, Rizopoulos A, Herman M and Kassi S (2011), "Cavity enhanced FTIR spectroscopy using a femto OPO absorption source", Molecular Physics. Vol. 109(17-18), pp. 2173 – 2179. [Abstract] [BibTeX] [DOI]
Abstract: The v 1+v 3 band of 12Cv 2Hv 2 was recorded using a high resolution continuous scan Fourier transform interferometer fitted with a femto OPO absorption source. Various experimental schemes were successfully implemented, including multipass absorption in a cell and also in a supersonic expansion, and cavity enhanced absorption. An optimal rms noise equivalent absorption of 2.2×10 -9cm -1Hz 1/2 per spectral element was reached in the latter case, corresponding to α min=1.5×10 -7cm -1. Performances are illustrated and discussed. Copyright © 2011 Taylor and Francis Group, LLC.
BibTeX: @article{Vaernewijck2011, author = {Vaernewijck, X.De Ghellinck D'Elseghem and Didriche, K. and Lauzin, C. and Rizopoulos, A. and Herman, M. and Kassi, S.}, title = {Cavity enhanced FTIR spectroscopy using a femto OPO absorption source}, journal = {Molecular Physics}, year = {2011}, volume = {109}, number = {17-18}, pages = {2173 – 2179}, note = {All Open Access, Green Open Access}, doi = {10.1080/00268976.2011.602990} }
Amyay B, Herman M, Fayt A, Fusina L and Predoi-Cross A (2010), "High resolution FTIR investigation of 12C2H2 in the FIR spectral range using synchrotron radiation", Chemical Physics Letters. Vol. 491(1-3), pp. 17 – 19. [Abstract] [BibTeX] [DOI]
Abstract: FIR spectra of C2H2 have been recorded at 0.00096 cm-1 spectral resolution using the Canadian Light Source synchrotron facility. The analysis allowed us to assign 731 new vibration-rotation lines from 48 bands in 12C2H2, 38 of which are reported for the first time. Two additional bands are assigned to 13CH12CH. The measured line positions and calculated spectra can be made available to help in the remote sensing of acetylene in the terahertz spectral range. © 2010 Elsevier B.V. All rights reserved.
BibTeX: @article{Amyay2010, author = {Amyay, B. and Herman, M. and Fayt, A. and Fusina, L. and Predoi-Cross, A.}, title = {High resolution FTIR investigation of 12C2H2 in the FIR spectral range using synchrotron radiation}, journal = {Chemical Physics Letters}, year = {2010}, volume = {491}, number = {1-3}, pages = {17 – 19}, doi = {10.1016/j.cplett.2010.03.053} }
Boudon V, Pirali O, Roy P, Brubach J-B, Manceron L and Vander Auwera J (2010), "The high-resolution far-infrared spectrum of methane at the SOLEIL synchrotron", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 111(9), pp. 1117 – 1129. [Abstract] [BibTeX] [DOI]
Abstract: As a tetrahedral molecule, methane has no permanent dipole moment. Its spectrum, however, displays faint absorption lines in the THz region, due to centrifugal distorsion effects. This is important for planetary applications since this region is used to measure methane concentration in some planetary atmospheres, in particular on Titan. Up to now, all measurements relied either on some old low resolution infrared absorption spectra, or on high resolution Stark measurements for low J values only. Even if these results have been reexamined recently [Wishnow EH, Orton GS, Ozier I, Gush HP. The distorsion dipole rotational spectrum of CH4: a low temperature far-infrared study. J Quant Spectrosc Radiat Transfer 2007;103:102-17], it seemed highly desirable to obtain much more precise laboratory data.The high-intensity synchrotron radiation, combined with a 151.75±0.1m optical path in a White cell and a Bruker IFS 125 HR FTIR spectrometer at the AILES beamline of SOLEIL, enabled us to record this very weak spectrum at high resolution for the first time. Spectra were obtained in the 50-500cm-1 wavenumber range at 296K and 9.91, 20, 50 and 100mbar with a resolution of 0.00074, 0.00134, 0.0034 and 0.0067cm-1 (FWHM of the sinc function), respectively. The rotational clusters are fully resolved and the good signal-to-noise ratio has enabled precise measurements of transition intensities (92 cold band lines and 96 Dyad-Dyad hot band lines, with normal abundance intensities in the range 2×10-26-1×10-24cm-1/(molcm-2)), yielding an accurate determination of the dipole moment derivatives. Such results should allow a better determination of CH4 concentration in planetary objects. © 2010 Elsevier Ltd.
BibTeX: @article{Boudon2010, author = {Boudon, V. and Pirali, O. and Roy, P. and Brubach, J.-B. and Manceron, L. and Vander Auwera, J.}, title = {The high-resolution far-infrared spectrum of methane at the SOLEIL synchrotron}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2010}, volume = {111}, number = {9}, pages = {1117 – 1129}, note = {All Open Access, Green Open Access}, doi = {10.1016/j.jqsrt.2010.02.006} }
Colin R and Bernath PF (2010), "Revised molecular constants and term values for the X2Π state of CH", Journal of Molecular Spectroscopy. Vol. 263(1), pp. 120 – 122. [Abstract] [BibTeX] [DOI]
Abstract: An improved set of molecular constants and term values are given for the X2Π (v = 0-5) state of the CH radical. They are derived from a fit of previously published data and additional lines taken from infrared solar spectra recorded on orbit and from new laboratory IR emission data. © 2010 Elsevier Inc. All rights reserved.
BibTeX: @article{Colin2010, author = {Colin, Reginald and Bernath, Peter F.}, title = {Revised molecular constants and term values for the X2Π state of CH}, journal = {Journal of Molecular Spectroscopy}, year = {2010}, volume = {263}, number = {1}, pages = {120 – 122}, doi = {10.1016/j.jms.2010.06.013} }
De Natale P, Di Lonardo G, Herman M, Quack M and Softley T (2010), "Foreword: Twenty-first colloquium on high-resolution molecular spectroscopy", Molecular Physics. Vol. 108(6), pp. 675 – 676. [BibTeX] [DOI]
BibTeX: @article{DeNatale2010, author = {De Natale, Paolo and Di Lonardo, Gianfranco and Herman, Michel and Quack, Martin and Softley, Tim}, title = {Foreword: Twenty-first colloquium on high-resolution molecular spectroscopy}, journal = {Molecular Physics}, year = {2010}, volume = {108}, number = {6}, pages = {675 – 676}, doi = {10.1080/00268971003798187} }
Didriche K and Herman M (2010), "A four-atom molecule at the forefront of spectroscopy, intramolecular dynamics and astrochemistry: Acetylene", Chemical Physics Letters. Vol. 496(1-3), pp. 1 – 7. [Abstract] [BibTeX] [DOI]
Abstract: The prototype role of this simple four-atom molecule is highlighted in high-resolution vibration-rotation spectroscopy, intramolecular dynamics, and astrochemistry. © 2010 Elsevier B.V. All rights reserved.
BibTeX: @article{Didriche2010a, author = {Didriche, Keevin and Herman, Michel}, title = {A four-atom molecule at the forefront of spectroscopy, intramolecular dynamics and astrochemistry: Acetylene}, journal = {Chemical Physics Letters}, year = {2010}, volume = {496}, number = {1-3}, pages = {1 – 7}, doi = {10.1016/j.cplett.2010.07.031} }
Didriche K, Lauzin C, Foldes T, De Ghellinck XDV and Herman M (2010), "The FANTASIO+ set-up to investigate jet-cooled molecules: Focus on overtone bands of the acetylene dimer", Molecular Physics. Vol. 108(17), pp. 2155 – 2163. [Abstract] [BibTeX] [DOI]
Abstract: The experimental set-up FANTASIO, for 'Fourier trANsform, Tunable diode and quadrupole mAss spectrometers interfaced to a Supersonic expansIOn' (M. Herman, K. Didriche, D. Hurtmans, B. Kizil, P. Macko, A. Rizopoulos and P. Van Poucke, Mol. Phys. 105, 815 (2007)) built in Brussels has been updated. The turbomolecular pumping system of the supersonic expansion has been doubled and new mirrors, with reflectivity 99.999% instead of 99.99%, have been set in the CW-cavity ring down spectrometer probing jet-cooled molecules. The changes all together result in a signal to noise increased by up to a factor 10, around 1.5 μm. These improvements are demonstrated with various acetylene data in the 2CH excitation range, including the assignment of a new sub-band of acetylene-Ar, with K'-K'' = 2-3. The focus is set on the acetylene dimer. Overtone sub-bands, with b- and a-type structures, are identified for the first time in the literature. They are assigned to vibrational excitation in the hat and body units of the T shaped dimer, respectively. The relevance of the overtone data on acetylene dimers for space remote sensing is highlighted. © 2010 Taylor & Francis.
BibTeX: @article{Didriche2010, author = {Didriche, K. and Lauzin, C. and Foldes, T. and De Ghellinck, X. D'Elseghem Vaernewijck and Herman, M.}, title = {The FANTASIO+ set-up to investigate jet-cooled molecules: Focus on overtone bands of the acetylene dimer}, journal = {Molecular Physics}, year = {2010}, volume = {108}, number = {17}, pages = {2155 – 2163}, note = {All Open Access, Green Open Access}, doi = {10.1080/00268976.2010.489525} }
Herman M and Saykally R (2010), "Special issue devoted to molecular complexes in our atmosphere and beyond", Molecular Physics. Vol. 108(17), pp. 2153. [BibTeX] [DOI]
BibTeX: @article{Herman2010, author = {Herman, M. and Saykally, R.J.}, title = {Special issue devoted to molecular complexes in our atmosphere and beyond}, journal = {Molecular Physics}, year = {2010}, volume = {108}, number = {17}, pages = {2153}, note = {All Open Access, Bronze Open Access}, doi = {10.1080/00268976.2010.506048} }
Kassi S, Didriche K, Lauzin C, de Ghellinck d'Elseghem Vaernewijckb X, Rizopoulos A and Herman M (2010), "Demonstration of cavity enhanced FTIR spectroscopy using a femtosecond laser absorption source", Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. Vol. 75(1), pp. 142 – 145. [Abstract] [BibTeX] [DOI]
Abstract: A proof of principle experiment was performed by recording the cavity enhanced absorption spectrum of the weak b-X transition of molecular oxygen in the atmosphere using a Ti:Sa femtosecond laser as an absorption source and a high resolution continuous scan Fourier transform interferometer. The cavity was mode matched and either continuously scanned or stabilized at the so-called magic point. An optimal rms noise equivalent absorption of 3 × 10-7 cm-1 Hz-1/2 was reached in the latter case, corresponding to αmin = 3 × 10-7 cm-1. © 2009 Elsevier B.V. All rights reserved.
BibTeX: @article{Kassi2010, author = {Kassi, S. and Didriche, K. and Lauzin, C. and de Ghellinck d'Elseghem Vaernewijckb, X. and Rizopoulos, A. and Herman, M.}, title = {Demonstration of cavity enhanced FTIR spectroscopy using a femtosecond laser absorption source}, journal = {Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy}, year = {2010}, volume = {75}, number = {1}, pages = {142 – 145}, doi = {10.1016/j.saa.2009.09.058} }
Loroño Gonzalez M, Boudon V, Loëte M, Rotger M, Bourgeois M-T, Didriche K, Herman M, Kapitanov V, Ponomarev Y, Solodov A, Solodov A and Petrova T (2010), "High-resolution spectroscopy and preliminary global analysis of C-H stretching vibrations of C2H4 in the 3000 and 6000cm-1 regions", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 111(15), pp. 2265 – 2278. [Abstract] [BibTeX] [DOI]
Abstract: Ethylene (ethene, H2C=CH2) is a naturally occurring compound in ambient air that affects atmospheric chemistry and global climate. The C2H4 spectrum is available in databases only for the 1000 and 3000cm-1 ranges. In this work, the ethylene absorption spectrum was measured in the 6030-6250cm-1 range with the use of a high resolution Bruker IFS 125HR Fourier-spectrometer and a two-channel opto-acoustic spectrometer with a diode laser. As a secondary standard of wavelengths, the methane absorption spectrum was used in both cases.A preliminary analysis was realized thanks to the tensorial formalism developed by the Dijon group that is implemented in the XTDS software package [39]. We considered the two combination bands ν5+ν9 and ν5+ν11 as an interacting dyad. Parameters for the ν9/ν11 dyad were fitted simultaneously from a re-analysis of previously recorded supersonic expansion jet FTIR data, while parameters for the v5=1 Raman level were taken from literature. More than 600 lines could be assigned in the 6030-6250cm-1 region (and also 682 in the 2950-3150cm-1 region) and effective Hamiltonian parameters were fitted, including Coriolis interaction parameters. The dyad features are globally quite well reproduced, even if there are still problems at high J values. © 2010 Elsevier Ltd.
BibTeX: @article{LoronoGonzalez2010, author = {Loroño Gonzalez, M.A. and Boudon, V. and Loëte, M. and Rotger, M. and Bourgeois, M.-T. and Didriche, K. and Herman, M. and Kapitanov, V.A. and Ponomarev, Yu.N. and Solodov, A.A. and Solodov, A.M. and Petrova, T.M.}, title = {High-resolution spectroscopy and preliminary global analysis of C-H stretching vibrations of C2H4 in the 3000 and 6000cm-1 regions}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2010}, volume = {111}, number = {15}, pages = {2265 – 2278}, note = {All Open Access, Green Open Access}, doi = {10.1016/j.jqsrt.2010.04.010} }
Mikhailenko S, Tashkun S, Daumont L, Jenouvrier A, Carleer M, Fally S and Vandaele A (2010), "Line positions and energy levels of the 18O substitutions from the HDO/D2O spectra between 5600 and 8800cm-1", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 111(15), pp. 2185 – 2196. [Abstract] [BibTeX] [DOI]
Abstract: Absorption spectra of HDO/D2O mixtures recorded in the 5600-8800cm-1 region with a total pressure of water from 13 up to 18hPa and an absorption path length of 600m have been analyzed in order to obtain new spectroscopic data for HD18O and D218O. In spite of the low natural 18O concentration (about 2×10-3 with respect to the 16O one), about 1100 transitions belonging to HD18O and more than 280 transitions belonging to D218O have been assigned. Most of the D218O transitions belong to the v1+v2+v3 and 2v1+v3 bands. Sets of energy levels for seven vibrational states of D218O and four states of HD18O are reported for the first time. The comparison of the experimental data with the calculated values based on Partridge-Schwenke global variational calculations is discussed. © 2010 Elsevier Ltd.
BibTeX: @article{Mikhailenko2010, author = {Mikhailenko, S.N. and Tashkun, S.A. and Daumont, L. and Jenouvrier, A. and Carleer, M. and Fally, S. and Vandaele, A.C.}, title = {Line positions and energy levels of the 18O substitutions from the HDO/D2O spectra between 5600 and 8800cm-1}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2010}, volume = {111}, number = {15}, pages = {2185 – 2196}, doi = {10.1016/j.jqsrt.2010.01.028} }
Perry DS, Miller A, Amyay B, Fayt A and Herman M (2010), "Vibration-rotation alchemy in acetylene (12C2H 2), X̃1Σ+g at low vibrational excitation: From high resolution spectroscopy to fast intramolecular dynamics", Molecular Physics. Vol. 108(7-9), pp. 1115 – 1132. [Abstract] [BibTeX] [DOI]
Abstract: The link between energy-resolved spectra and time-resolved dynamics is explored quantitatively for acetylene (12C2H2), X̃1Σ+g with up to 8600 cm -1 of vibrational energy. This comparison is based on the extensive and reliable knowledge of the vibration-rotation energy levels and on the model Hamiltonian used to fit them to high precision [B. Amyay, S. Robert, M. Herman, A. Fayt, B. Raghavendra, A. Moudens, J. Thiévin, B. Rowe, and R. Georges, J. Chem. Phys. 131, 114301 (2009)]. Simulated intensity borrowing features in high resolution absorption spectra and predicted survival probabilities in intramolecular vibrational redistribution (IVR) are first investigated for the v4 + v5 and v3 bright states, for J = 2, 30 and 100. The dependence of the results on the rotational quantum number and on the choice of vibrational bright state reflects the interplay of three kinds of off-diagonal resonances: anharmonic, rotational l-type, and Coriolis. The dynamical quantities used to characterize the calculated time-dependent dynamics are the dilution factor φd, the IVR lifetime τIVR, and the recurrence time τrec. For the two bright states v3 + 2v4 and 7v4, the collisionless dynamics for thermally averaged rotational distributions at T = 27, 270 and 500 K were calculated from the available spectroscopic data. For the 7v4 bright state, an apparent irreversible decay of is found. In all cases, the model Hamiltonian allows a detailed calculation of the energy flow among all of the coupled zeroth-order vibration-rotation states. © 2010 Taylor & Francis.
BibTeX: @article{Perry2010, author = {Perry, David S. and Miller, Anthony and Amyay, Badr and Fayt, André and Herman, Michel}, title = {Vibration-rotation alchemy in acetylene (12C2H 2), X̃1Σ+g at low vibrational excitation: From high resolution spectroscopy to fast intramolecular dynamics}, journal = {Molecular Physics}, year = {2010}, volume = {108}, number = {7-9}, pages = {1115 – 1132}, note = {All Open Access, Green Open Access}, doi = {10.1080/00268971003660874} }
Predoi-Cross A, Ibrahim A, Herman M, Fusina L, Nivellini G and Di Lonardo G (2010), "The high resolution infrared spectrum of the v4 band of 1,1,1-trifluoroethane", Molecular Physics. Vol. 108(18), pp. 2303 – 2307. [Abstract] [BibTeX] [DOI]
Abstract: The v4 band of 1,1,1-trifluoroethane (CH3CF3) has been studied using synchrotron radiation at the far-infrared beamline, Canadian Light Source. The spectra were recorded at a resolution of 0.00096 cm-1 in the spectral range 800 to 860 cm-1 using a Bruker IFS125 FT spectrometer. Altogether 2785 lines were assigned to qPK(J) and qRK(J) transitions with J″ up to 71 and K up to 45. The qQK(J) sub-branches are too congested and overlapped to other hot-band Q branches to be analysed. A Watson-type Hamiltonian containing the usual terms up to the 6th power in the angular momentum operators was used in the analysis. The spectroscopic parameters obtained from the fit reproduce 2636 transitions with a standard deviation of about 0.00016 cm-1. © 2010 Taylor & Francis.
BibTeX: @article{PredoiCross2010, author = {Predoi-Cross, A. and Ibrahim, A. and Herman, M. and Fusina, L. and Nivellini, G. and Di Lonardo, G.}, title = {The high resolution infrared spectrum of the v4 band of 1,1,1-trifluoroethane}, journal = {Molecular Physics}, year = {2010}, volume = {108}, number = {18}, pages = {2303 – 2307}, note = {All Open Access, Green Open Access}, doi = {10.1080/00268971003720322} }
Zander R, Duchatelet P, Mahieu E, Demoulin P, Roland G, Servais C, Auwera J, Perrin A, Rinsland C and Crutzen P (2010), "Formic acid above the Jungfraujoch during 1985-2007: Observed variability, seasonality, but no long-term background evolution", Atmospheric Chemistry and Physics. Vol. 10(20), pp. 10047 – 10065. [Abstract] [BibTeX] [DOI]
Abstract: This paper reports on daytime total vertical column abundances of formic acid (HCOOH) above the Northern mid-latitude, high altitude Jungfraujoch station (Switzerland; 46.5° N, 8.0° E, 3580 m alt.). The columns were derived from the analysis of infrared solar observations regularly performed with high spectral resolution Fourier transform spectrometers during over 1500 days between September 1985 and September 2007. The investigation was based on the spectrometric fitting of five spectral intervals, one encompassing the HCOOH ν6 band Q branch at 1105 cm-1, and four additional ones allowing to optimally account for critical temperature-sensitive or time-evolving interferences by other atmospheric gases, in particular HDO, CCl2F2 and CHClF2. The main results derived from the 22 years long database indicate that the free tropospheric burden of HCOOH above the Jungfraujoch undergoes important short-term daytime variability, diurnal and seasonal modulations, inter-annual anomalies, but no significant long-term background change. A major progress in the remote determination of the atmospheric HCOOH columns reported here has resulted from the adoption of new, improved absolute spectral line intensities for the infrared ν6 band of trans-formic acid, resulting in retrieved free tropospheric loadings being about a factor two smaller than if derived with previous spectroscopic parameters. Implications of this significant change with regard to earlier remote measurements of atmospheric formic acid and comparison with relevant Northern mid-latitude findings, both in situ and remote, will be assessed critically. Sparse HCOOH model predictions will also be evoked and assessed with respect to findings reported here. © 2010 Author(s).
BibTeX: @article{Zander2010, author = {Zander, R. and Duchatelet, P. and Mahieu, E. and Demoulin, P. and Roland, G. and Servais, C. and Auwera, J.V. and Perrin, A. and Rinsland, C.P. and Crutzen, P.J.}, title = {Formic acid above the Jungfraujoch during 1985-2007: Observed variability, seasonality, but no long-term background evolution}, journal = {Atmospheric Chemistry and Physics}, year = {2010}, volume = {10}, number = {20}, pages = {10047 – 10065}, note = {All Open Access, Gold Open Access}, doi = {10.5194/acp-10-10047-2010} }
Amyay B, Robert Ś, Herman M, Fayt A, Raghavendra B, Moudens A, Thívin J, Rowe B and Georges R (2009), "Vibration-rotation pattern in acetylene. II. Introduction of Coriolis coupling in the global model and analysis of emission spectra of hot acetylene around 3 μm", Journal of Chemical Physics. Vol. 131(11) [Abstract] [BibTeX] [DOI]
Abstract: A high temperature source has been developed and coupled to a high resolution Fourier transform spectrometer to record emission spectra of acetylene around 3 μm up to 1455 K under Doppler limited resolution (0.015 cm-1). The ν3-ground state (GS) and ν2+ν4+ν5(∑u + and Δu)-GS bands and 76 related hot bands, counting e and f parities separately, are assigned using semiautomatic methods based on a global model to reproduce all related vibration-rotation states. Significantly higher J -values than previously reported are observed for 40 known substates while 37 new e or f vibrational substates, up to about 6000 cm-1, are identified and characterized by vibration-rotation parameters. The 3 811 new or improved data resulting from the analysis are merged into the database presented by Robert [Mol. Phys. 106, 2581 (2008)], now including 15 562 lines accessing vibrational states up to 8600 cm-1. A global model, updated as compared to the one in the previous paper, allows all lines in the database to be simultaneously fitted, successfully. The updates are discussed taking into account, in particular, the systematic inclusion of Coriolis interaction. © 2009 American Institute of Physics.
BibTeX: @article{Amyay2009, author = {Amyay, Badr and Robert, Śverine and Herman, Michel and Fayt, Andŕ and Raghavendra, Balakrishna and Moudens, Audrey and Thívin, Jonathan and Rowe, Bertrand and Georges, Robert}, title = {Vibration-rotation pattern in acetylene. II. Introduction of Coriolis coupling in the global model and analysis of emission spectra of hot acetylene around 3 μm}, journal = {Journal of Chemical Physics}, year = {2009}, volume = {131}, number = {11}, doi = {10.1063/1.3200928} }
Bernath PF and Colin R (2009), "Revised molecular constants and term values for the X2Π and B2Σ+ states of OH", Journal of Molecular Spectroscopy. Vol. 257(1), pp. 20 – 23. [Abstract] [BibTeX] [DOI]
Abstract: An improved set of molecular constants and term values are given for the X2Π (v = 0-13) and B2Σ+ (v = 0 and 1) states of the OH radical. They are derived from a fit of previously published laboratory data and additional lines taken from infrared solar spectra recorded on orbit. © 2009 Elsevier Inc. All rights reserved.
BibTeX: @article{Bernath2009, author = {Bernath, Peter F. and Colin, Reginald}, title = {Revised molecular constants and term values for the X2Π and B2Σ+ states of OH}, journal = {Journal of Molecular Spectroscopy}, year = {2009}, volume = {257}, number = {1}, pages = {20 – 23}, doi = {10.1016/j.jms.2009.06.003} }
Blanquet G, Auwera JV and Lepère M (2009), "N2-broadening coefficients of ethane", Journal of Molecular Spectroscopy. Vol. 255(1), pp. 72 – 74. [Abstract] [BibTeX] [DOI]
Abstract: The N2-broadening coefficients of ethane for 15 lines in the ν9 band at five pressures of nitrogen were measured. The measurements were carried out with a 1-m base White-type cell adjusted for four transits, yielding an optical path of 4.17 m. The average values of the N2-broadening coefficients obtained at 296 K from the Voigt and Rautian line shapes are respectively equal to 0.0822 and 0.0864 cm-1 atm-1. The results derived from the Voigt profile are 2 10% lower than those derived from the Rautian model. No rotational dependence is observed over the limited range of rotational quantum numbers investigated. The results also show that the adjustment of the Rautian profile provides an additional parameter, the collisional narrowing coefficient β0.
BibTeX: @article{Blanquet2009, author = {Blanquet, Ghislain and Auwera, Jean Vander and Lepère, Muriel}, title = {N2-broadening coefficients of ethane}, journal = {Journal of Molecular Spectroscopy}, year = {2009}, volume = {255}, number = {1}, pages = {72 – 74}, doi = {10.1016/j.jms.2009.02.020} }
Didriche K, Lauzin C, Macko P, Herman M and Lafferty W (2009), "Observation of the C2H2-N2O van der Waals complex in the overtone range using CW-CRDS", Chemical Physics Letters. Vol. 469(1-3), pp. 35 – 37. [Abstract] [BibTeX] [DOI]
Abstract: A slit nozzle supersonic expansion containing C2H2 (246 sccm) and N2O (355 sccm) seeded into Ar (1260 sccm) is investigated using CW cavity ring-down spectroscopy, in the 1.5 μm range. The C2H2-N2O van der Waals complex is observed around the 2CH acetylenic band. Despite strong perturbations, 117 b-type lines are assigned. Their combined fit with published microwave data leads to new upper state and improved lower state rotational constants. The Lorentzian width of the assigned line profiles sets the mean lifetime to 1.6 ns. The rotational temperature is estimated to be 15 K from the comparison between observed and simulated spectra. © 2008 Elsevier B.V. All rights reserved.
BibTeX: @article{Didriche2009, author = {Didriche, K. and Lauzin, C. and Macko, P. and Herman, M. and Lafferty, W.J.}, title = {Observation of the C2H2-N2O van der Waals complex in the overtone range using CW-CRDS}, journal = {Chemical Physics Letters}, year = {2009}, volume = {469}, number = {1-3}, pages = {35 – 37}, doi = {10.1016/j.cplett.2008.12.037} }
Fally S, Carleer M and Vandaele AC (2009), "UV Fourier transform absorption cross sections of benzene, toluene, meta-, ortho-, and para-xylene", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 110(9-10), pp. 766 – 782. [Abstract] [BibTeX] [DOI]
Abstract: New measurements of the absorption cross sections of gaseous benzene, toluene, meta-, ortho-, and para-xylene have been performed with a Fourier transform spectrometer Bruker IFS120 M at the resolution of 1 cm-1 over the 30 000-42 000 cm-1 spectral range. The recordings were carried out under different pressure and temperature conditions with pure samples. The effect of the temperature on the absorption cross sections is investigated. Comparison with the literature shows large differences, largely attributed to the experimental difficulties encountered during these previous measurements and to a resolution effect. To our knowledge, it is the first time that such a dataset of UV absorption cross sections with temperature dependence is reported in the literature. Such data should be useful for upcoming remote sensing applications, such as atmospheric studies both on Earth and on other planets. © 2008 Elsevier Ltd. All rights reserved.
BibTeX: @article{Fally2009, author = {Fally, Sophie and Carleer, Michel and Vandaele, Ann C.}, title = {UV Fourier transform absorption cross sections of benzene, toluene, meta-, ortho-, and para-xylene}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2009}, volume = {110}, number = {9-10}, pages = {766 – 782}, doi = {10.1016/j.jqsrt.2008.11.014} }
Lauzin C, Didriche K, Lívin J, Herman M and Perrin A (2009), "Investigation of the C2 H2 - CO2 van der Waals complex in the overtone range using cw cavity ring-down spectroscopy", Journal of Chemical Physics. Vol. 130(20) [Abstract] [BibTeX] [DOI]
Abstract: A slit nozzle supersonic expansion containing acetylene [492 SCCM (SCCM denotes cubic centimeter per minute at STP)] and carbon dioxide (740 SCCM) seeded into Ar (837 SCCM) is investigated using cw-cavity ring-down spectroscopy, in the 1.5 μm range. The C2 H2 - CO 2 van der Waals complex is observed around the v1 + v 3 acetylenic band. The rotational temperature is estimated to be close to 60 K from the comparison between observed and simulated spectra. The analysis of the main, perturbed B -type band centered near 6 549.280 cm -1, is performed. It is attributed to a dimer with the known planar, C2v geometry. The present overtone data, involving ground state levels with higher J/K states (J≤35 and Ka≤ 20) than previously reported, are combined to 3 μm data [D. G. Prichard, R. N. Nandi, J. S. Muenter, and B. J. Howard, J. Chem. Phys. 89, 1245 (1988); Z. S. Huang and R. E. Miller, Chem. Phys. 132, 185 (1989)] to determine improved ground state parameters. The major perturbations affecting the upper state are accounted for through C -type Coriolis resonances involving one dark state, whose symmetry must therefore be A1. Upper state constants are obtained for the bright and dark states. The dependence upon vibrational excitation is demonstrated to arise from excitation in the acetylene unit, only, for the former, but cannot be unravelled for the latter. © 2009 American Institute of Physics.
BibTeX: @article{Lauzin2009, author = {Lauzin, C. and Didriche, K. and Lívin, J. and Herman, M. and Perrin, A.}, title = {Investigation of the C2 H2 - CO2 van der Waals complex in the overtone range using cw cavity ring-down spectroscopy}, journal = {Journal of Chemical Physics}, year = {2009}, volume = {130}, number = {20}, doi = {10.1063/1.3137069} }
Lauzin C, Didriche K, Macko P, Demaison J, Lievin J and Herman M (2009), "12C2H2-Ar van der Waals complex", Journal of Physical Chemistry A. Vol. 113(11), pp. 2359 – 2365. [Abstract] [BibTeX] [DOI]
Abstract: New theoretical and experimental results on the acetylene-Ar van der Waals complex are presented and the literature is reviewed. New ab initio calculations at the MP2 level were performed using large basis sets with diffuse functions and taking into account the basis set superposition error. It was found that the structure of acetylene is not significantly altered by the complexation and that its vibrational frequencies are only slightly lowered. Finally, it was observed that the calculated properties of the complex (structure, vibrational spectrum, bond dissociation energy) are not sensitive to the structure imposed on acetylene. Experimentally, acetylene-Ar was produced in a supersonic expansion under experimental conditions corresponding to 9 K rotational temperature. Thanks to the performances of CW-CRDS detection, the Ka = 0 ← 1, 1 ← 0, and 2 ← 1 sub- bands of the v1 + v3 band could be recorded and resolved and most of their lines assigned. Upper-state rotational constants were fitted, however not including the upper Ka = 2 state, which shows K-doubling the opposite of the expected. The Lorentzian width of most line profiles sets the mean lifetime to some 7.5 ns. Local perturbations affecting line positions and/or line widths are demonstrated. Additional series of lines tentatively attributed to acetylene-Ar are discussed.© 2009 American Chemical Society.
BibTeX: @article{Lauzin2009a, author = {Lauzin, C. and Didriche, K. and Macko, P. and Demaison, J. and Lievin, J. and Herman, M.}, title = {12C2H2-Ar van der Waals complex}, journal = {Journal of Physical Chemistry A}, year = {2009}, volume = {113}, number = {11}, pages = {2359 – 2365}, doi = {10.1021/jp8077908} }
Mikhailenko S, Tashkun S, Putilova T, Starikova E, Daumont L, Jenouvrier A, Fally S, Carleer M, Hermans C and Vandaele A (2009), "Critical evaluation of measured rotation-vibration transitions and an experimental dataset of energy levels of HD18O", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 110(9-10), pp. 597 – 608. [Abstract] [BibTeX] [DOI]
Abstract: All available transitions from microwave to visible region (0.2-12 105 cm-1) of the HD18O molecule were collected and tested using the RITZ computer code. Literature data were completed by transitions assigned to HD18O in long path Fourier transform absorption spectra of the H2O, HDO and D2O gas mixtures with natural abundance of oxygen-18. In addition about 40 unassigned lines between 4200 and 6600 cm-1 of our previous water study associated with the HD18O molecule have been found and assigned. The new long path absorption spectra of the HDO and D2O mixtures allow us to observe about 1000 transitions of HD18O in the 6125-10 720 cm-1 spectral region. These data have been critically analyzed and used to obtain the most complete and precise set of the experimental energy levels of this molecule. © 2009 Elsevier Ltd. All rights reserved.
BibTeX: @article{Mikhailenko2009, author = {Mikhailenko, S.N. and Tashkun, S.A. and Putilova, T.A. and Starikova, E.N. and Daumont, L. and Jenouvrier, A. and Fally, S. and Carleer, M. and Hermans, C. and Vandaele, A.C.}, title = {Critical evaluation of measured rotation-vibration transitions and an experimental dataset of energy levels of HD18O}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2009}, volume = {110}, number = {9-10}, pages = {597 – 608}, doi = {10.1016/j.jqsrt.2009.01.012} }
Perrin A, Vander Auwera J and Zelinger Z (2009), "High-resolution Fourier transform study of the ν3 fundamental band of trans-formic acid", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 110(9-10), pp. 743 – 755. [Abstract] [BibTeX] [DOI]
Abstract: Using high-resolution Fourier transform spectra of trans-HCOOH recorded at 5.6 μm, we carried out an extensive analysis of the strong ν3 fundamental band (carbonyl stretching mode) at 1776.83 cm-1, starting from results of a previous analysis [Weber WH, Maker PD, Johns JWC, Weinberger E. J Mol Spectrosc 1987; 121: 243-60]. As pointed out in the literature, the ν3 band is significantly perturbed by resonances due to numerous dark bands. We were able to assign series belonging to the ν5+ν7, ν5+ν9, ν6+ν7 and ν6+ν9 dark bands, located at 1843.48, 1792.63, 1737.96 and 1726.40 cm-1, respectively. The model used to calculate energy levels accounts partly for the observed resonances, and enabled us to reproduce most of the observed line positions, within their experimental uncertainties. We also determined absolute line intensities with an accuracy estimated to 15%. Finally, we generated, for the first time, a list of line parameters for the 5.6 μm region of trans-formic acid. © 2008 Elsevier Ltd. All rights reserved.
BibTeX: @article{Perrin2009, author = {Perrin, A. and Vander Auwera, J. and Zelinger, Z.}, title = {High-resolution Fourier transform study of the ν3 fundamental band of trans-formic acid}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2009}, volume = {110}, number = {9-10}, pages = {743 – 755}, doi = {10.1016/j.jqsrt.2008.09.006} }
Robert S, Amyay B, Fayt A, Di Lonardo G, Fusina L, Tamassia F and Herman M (2009), "Vibration-rotation energy pattern in acetylene: 13CH 12CH up to 10 120 cm-1", Journal of Physical Chemistry A. Vol. 113(47), pp. 13251 – 13259. [Abstract] [BibTeX] [DOI]
Abstract: All 18 219 vibration-rotation absorption lines of 13CH 12CH published in the literature, accessing substates up to 9400 cm-1 and including some newly assigned, were simultaneously fitted to J-dependent Hamiltonian matrices exploiting the well-known vibrational polyad or cluster block-diagonalization, in terms of the pseudo quantum numbers Ns = V1 + V2 + V3 and Nr = 5V1 + 3V2 + 5V3 + V4 + V5, also accounting for k = l4 + l5 parity and e/f symmetry properties. Some 1761 of these lines were excluded from the fit, corresponding either to blended lines, for about 30% of them, or probably to lines perturbed by Coriolis for the remaining ones. The dimensionless standard deviation of the fit is 1.10, and 317 vibration-rotation parameters are determined. These results significantly extend those of a previous report considering levels below only 6750 cm-1 [Fayt, A.; et al. J. Chem. Phys. 2007, 126, 114303]. Unexpected problems are reported when inserting in the global fit the information available on higher-energy polyads, extending from 9300 to 10 120 cm-1. They are tentatively interpreted as resulting from a combination of the relative evolution of the two effective bending frequencies and long-range interpolyad low-order anharmonic resonances. The complete database, made of 18 865 vibration-rotation lines accessing levels up to 10 120 cm-1, is made available as Supporting Information. © 2009 American Chemical Society.
BibTeX: @article{Robert2009, author = {Robert, S. and Amyay, B. and Fayt, A. and Di Lonardo, G. and Fusina, L. and Tamassia, F. and Herman, M.}, title = {Vibration-rotation energy pattern in acetylene: 13CH 12CH up to 10 120 cm-1}, journal = {Journal of Physical Chemistry A}, year = {2009}, volume = {113}, number = {47}, pages = {13251 – 13259}, doi = {10.1021/jp904000q} }
Rothman L, Gordon I, Barbe A, Benner D, Bernath P, Birk M, Boudon V, Brown L, Campargue A, Champion J-P, Chance K, Coudert L, Dana V, Devi V, Fally S, Flaud J-M, Gamache R, Goldman A, Jacquemart D, Kleiner I, Lacome N, Lafferty W, Mandin J-Y, Massie S, Mikhailenko S, Miller C, Moazzen-Ahmadi N, Naumenko O, Nikitin A, Orphal J, Perevalov V, Perrin A, Predoi-Cross A, Rinsland C, Rotger M, Šimečková M, Smith M, Sung K, Tashkun S, Tennyson J, Toth R, Vandaele A and Vander Auwera J (2009), "The HITRAN 2008 molecular spectroscopic database", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 110(9-10), pp. 533 – 572. [Abstract] [BibTeX] [DOI]
Abstract: This paper describes the status of the 2008 edition of the HITRAN molecular spectroscopic database. The new edition is the first official public release since the 2004 edition, although a number of crucial updates had been made available online since 2004. The HITRAN compilation consists of several components that serve as input for radiative-transfer calculation codes: individual line parameters for the microwave through visible spectra of molecules in the gas phase; absorption cross-sections for molecules having dense spectral features, i.e. spectra in which the individual lines are not resolved; individual line parameters and absorption cross-sections for bands in the ultraviolet; refractive indices of aerosols, tables and files of general properties associated with the database; and database management software. The line-by-line portion of the database contains spectroscopic parameters for 42 molecules including many of their isotopologues. © 2009 Elsevier Ltd.
BibTeX: @article{Rothman2009a, author = {Rothman, L.S. and Gordon, I.E. and Barbe, A. and Benner, D.Chris and Bernath, P.F. and Birk, M. and Boudon, V. and Brown, L.R. and Campargue, A. and Champion, J.-P. and Chance, K. and Coudert, L.H. and Dana, V. and Devi, V.M. and Fally, S. and Flaud, J.-M. and Gamache, R.R. and Goldman, A. and Jacquemart, D. and Kleiner, I. and Lacome, N. and Lafferty, W.J. and Mandin, J.-Y. and Massie, S.T. and Mikhailenko, S.N. and Miller, C.E. and Moazzen-Ahmadi, N. and Naumenko, O.V. and Nikitin, A.V. and Orphal, J. and Perevalov, V.I. and Perrin, A. and Predoi-Cross, A. and Rinsland, C.P. and Rotger, M. and Šimečková, M. and Smith, M.A.H. and Sung, K. and Tashkun, S.A. and Tennyson, J. and Toth, R.A. and Vandaele, A.C. and Vander Auwera, J.}, title = {The HITRAN 2008 molecular spectroscopic database}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2009}, volume = {110}, number = {9-10}, pages = {533 – 572}, note = {All Open Access, Green Open Access}, doi = {10.1016/j.jqsrt.2009.02.013} }
Rothman LS, Brown LR and Vander Auwera J (2009), "Preface", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 110(9-10), pp. 531 – 532. [BibTeX] [DOI]
BibTeX: @article{Rothman2009, author = {Rothman, Laurence S. and Brown, Linda R. and Vander Auwera, Jean}, title = {Preface}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2009}, volume = {110}, number = {9-10}, pages = {531 – 532}, doi = {10.1016/j.jqsrt.2009.02.025} }
Tennyson J, Bernath PF, Brown LR, Campargue A, Carleer MR, Császár AG, Gamache RR, Hodges JT, Jenouvrier A, Naumenko OV, Polyansky OL, Rothman LS, Toth RA, Vandaele AC, Zobov NF, Daumont L, Fazliev AZ, Furtenbacher T, Gordon IE, Mikhailenko SN and Shirin SV (2009), "IUPAC critical evaluation of the rotational-vibrational spectra of water vapor. Part I-Energy levels and transition wavenumbers for H2 17O and H2 18O", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 110(9-10), pp. 573 – 596. [Abstract] [BibTeX] [DOI]
Abstract: This is the first part of a series of articles reporting critically evaluated rotational-vibrational line positions, transition intensities, pressure dependence and energy levels, with associated critically reviewed assignments and uncertainties, for all the main isotopologues of water. The present article contains energy levels and data for line positions of the singly substituted isotopologues H2 17O and H2 18O. The procedure and code MARVEL, standing for measured active rotational-vibrational energy levels, is used extensively in all stages of determining the validated levels and lines and their self-consistent uncertainties. The spectral regions covered for both isotopologues H2 17O and H2 18O are 0 - 17 125 cm- 1. The energy levels are checked against ones determined from accurate variational calculations. The number of critically evaluated and recommended levels and lines are, respectively, 2687 and 8614 for H2 17O, and 4839 and 29 364 for H2 18O. The extensive lists of MARVEL lines and levels obtained are deposited in the Supplementary Material, as well as in a distributed information system applied to water, W@DIS, where they can easily be retrieved. A distinguishing feature of the present evaluation of water spectroscopic data is the systematic use of all available experimental data and validation by first-principles theoretical calculations. © 2009 Elsevier Ltd.
BibTeX: @article{Tennyson2009, author = {Tennyson, Jonathan and Bernath, Peter F. and Brown, Linda R. and Campargue, Alain and Carleer, Michel R. and Császár, Attila G. and Gamache, Robert R. and Hodges, Joseph T. and Jenouvrier, Alain and Naumenko, Olga V. and Polyansky, Oleg L. and Rothman, Laurence S. and Toth, Robert A. and Vandaele, Ann Carine and Zobov, Nikolai F. and Daumont, Ludovic and Fazliev, Alexander Z. and Furtenbacher, Tibor and Gordon, Iouli E. and Mikhailenko, Semen N. and Shirin, Sergei V.}, title = {IUPAC critical evaluation of the rotational-vibrational spectra of water vapor. Part I-Energy levels and transition wavenumbers for H2 17O and H2 18O}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2009}, volume = {110}, number = {9-10}, pages = {573 – 596}, doi = {10.1016/j.jqsrt.2009.02.014} }
Vigouroux C, Hendrick F, Stavrakou T, Dils B, De Smedt I, Hermans C, Merlaud A, Scolas F, Senten C, Vanhaelewyn G, Fally S, Carleer M, Metzger J-M, Müller J-F, Van Roozendael M and De Maziére M (2009), "Ground-based FTIR and MAX-DOAS observations of formaldehyde at Réunion Island and comparisons with satellite and model data", Atmospheric Chemistry and Physics. Vol. 9(24), pp. 9523 – 9544. [Abstract] [BibTeX] [DOI]
Abstract: Formaldehyde (HCHO) columns have been retrieved from ground-based Fourier transform infrared (FTIR) campaign measurements in 2004 and 2007 and from UV-Visible MAX-DOAS measurements in 2004-2005 at the NDACC site of Réunion Island (21° S, 55° E). The FTIR and MAX-DOAS daily mean formaldehyde total columns are intercompared in their common measurement period, from August to October 2004. The ground-based data are also compared to correlative SCIAMACHY data. The comparisons account for the vertical sensitivity differences of the data sets, by including their respective averaging kernels. Complete error budgets are also presented. The FTIR and MAX-DOAS daily mean total columns agree very well: no significant bias is observed and the standard deviation of the comparisons is only 8%. Both FTIR and MAX-DOAS HCHO total columns are in good agreement with SCIAMACHY values in the 2004-2005 period, with standard deviations of 21% and 31%, respectively. The same seasonal cycle is observed by the different instruments, with a minimum in austral winter and a maximum in February-March. The FTIR and MAX-DOAS data are confronted with HCHO columns calculated by a global CTM, the IMAGES model. The model underestimates the HCHO columns by 23-29% in comparison with FTIR, and by 15% in comparison with DOAS. This bias might have multiple causes, including an underestimation of OH concentrations in the model (as indicated by a sensitivity study using prescribed OH fields) and/or an underestimated contribution of large-scale transport of HCHO precursors from Madagascar. The latter hypothesis is comforted by the large observed day-to-day variability of HCHO columns, and by the observation that the peak values of FTIR columns can often be associated with free tropospheric transport patterns from source regions over Madagascar to Réunion Island, according to simulations performed with the Lagrangian particle dispersion model FLEXPART.
BibTeX: @article{Vigouroux2009, author = {Vigouroux, C. and Hendrick, F. and Stavrakou, T. and Dils, B. and De Smedt, I. and Hermans, C. and Merlaud, A. and Scolas, F. and Senten, C. and Vanhaelewyn, G. and Fally, S. and Carleer, M. and Metzger, J.-M. and Müller, J.-F. and Van Roozendael, M. and De Maziére, M.}, title = {Ground-based FTIR and MAX-DOAS observations of formaldehyde at Réunion Island and comparisons with satellite and model data}, journal = {Atmospheric Chemistry and Physics}, year = {2009}, volume = {9}, number = {24}, pages = {9523 – 9544}, note = {All Open Access, Gold Open Access, Green Open Access}, doi = {10.5194/acp-9-9523-2009} }
Di Lonardo G, Fusina L, Tamassia F, Fayt A, Robert S, Auwera JV and Herman M (2008), "The FT absorption spectrum of 13CH12CH (III): Vibrational states in the range 6750 to 9500 cm-1", Molecular Physics. Vol. 106(9-10), pp. 1161 – 1169. [Abstract] [BibTeX] [DOI]
Abstract: Forty cold bands and 29 hot bands are reported from the high resolution Fourier transform (FT) absorption spectrum of 13CH12CH, all leading to vibrational states located between 6750 and 9500 cm-1. Each of these bands has been vibrationally assigned and rotationally analysed. The band centres (νc), vibrational term values (Gv) and rotational constants are listed.
BibTeX: @article{DiLonardo2008, author = {Di Lonardo, G. and Fusina, L. and Tamassia, F. and Fayt, A. and Robert, S. and Auwera, J. Vander and Herman, M.}, title = {The FT absorption spectrum of 13CH12CH (III): Vibrational states in the range 6750 to 9500 cm-1}, journal = {Molecular Physics}, year = {2008}, volume = {106}, number = {9-10}, pages = {1161 – 1169}, note = {All Open Access, Green Open Access}, doi = {10.1080/00268970802020348} }
Didriche K, Lauzin C, Macko P, Lafferty W, Saykally R and Herman M (2008), "On the role of molecular clustering on infrared absorption line shapes of acetylene in a supersonic expansion", Chemical Physics Letters. Vol. 463(4-6), pp. 345 – 348. [Abstract] [BibTeX] [DOI]
Abstract: A supersonic expansion containing acetylene seeded into Ar and produced from a circular nozzle is investigated using CW/cavity ring down spectroscopy, in the 1.5 μm range. The results, also involving experiments with pure acetylene and acetylene-He expansions, as well as slit nozzles, demonstrate that the denser central section in the expansion is slightly heated by the formation of acetylene aggregates, resulting into a dip in the monomer absorption line profiles. Acetylene-Ar aggregates are also formed at the edge of the circular nozzle expansion cone. © 2008 Elsevier B.V. All rights reserved.
BibTeX: @article{Didriche2008, author = {Didriche, K. and Lauzin, C. and Macko, P. and Lafferty, W.J. and Saykally, R.J. and Herman, M.}, title = {On the role of molecular clustering on infrared absorption line shapes of acetylene in a supersonic expansion}, journal = {Chemical Physics Letters}, year = {2008}, volume = {463}, number = {4-6}, pages = {345 – 348}, doi = {10.1016/j.cplett.2008.08.086} }
Jacquinet-Husson N, Scott N, Chédin A, Crépeau L, Armante R, Capelle V, Orphal J, Coustenis A, Boonne C, Poulet-Crovisier N, Barbe A, Birk M, Brown L, Camy-Peyret C, Claveau C, Chance K, Christidis N, Clerbaux C, Coheur P, Dana V, Daumont L, De Backer-Barilly M, Di Lonardo G, Flaud J, Goldman A, Hamdouni A, Hess M, Hurley M, Jacquemart D, Kleiner I, Köpke P, Mandin J, Massie S, Mikhailenko S, Nemtchinov V, Nikitin A, Newnham D, Perrin A, Perevalov V, Pinnock S, Régalia-Jarlot L, Rinsland C, Rublev A, Schreier F, Schult L, Smith K, Tashkun S, Teffo J, Toth R, Tyuterev V, Vander Auwera J, Varanasi P and Wagner G (2008), "The GEISA spectroscopic database: Current and future archive for Earth and planetary atmosphere studies", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 109(6), pp. 1043 – 1059. [Abstract] [BibTeX] [DOI]
Abstract: The development of Gestion et Etude des Informations Spectroscopiques Atmosphériques (GEISA: Management and Study of Spectroscopic Information) was started over three decades at Laboratoire de Météorologie Dynamique (LMD) in France. GEISA is a computer accessible spectroscopic database, designed to facilitate accurate forward radiative transfer calculations using a line-by-line and layer-by-layer approach. More than 350 users have been registered for on-line use of the GEISA facilities. The current 2003 edition of GEISA (GEISA-03) is a system comprising three independent sub-databases devoted respectively to: line transition parameters, infrared and ultraviolet/visible absorption cross-sections, microphysical and optical properties of atmospheric aerosols. Currently, GEISA is involved in activities related to the assessment of the capabilities of IASI (Infrared Atmospheric Sounding Interferometer on board of the METOP European satellite) through the GEISA/IASI database derived from GEISA. The GEISA-03 content is presented, placing emphasis on molecular species of interest for Earth and planetary atmosphere studies, with details on the updated 2008 archive underway. A critical assessment on the needs, in terms of molecular parameters archive, related with recent satellite astrophysical missions is made. Detailed information on free on-line GEISA and GEISA/IASI access is given at http://ara.lmd.polytechnique.fr and http://ether.ipsl.jussieu.fr. © 2008 Elsevier Ltd. All rights reserved.
BibTeX: @article{JacquinetHusson2008, author = {Jacquinet-Husson, N. and Scott, N.A. and Chédin, A. and Crépeau, L. and Armante, R. and Capelle, V. and Orphal, J. and Coustenis, A. and Boonne, C. and Poulet-Crovisier, N. and Barbe, A. and Birk, M. and Brown, L.R. and Camy-Peyret, C. and Claveau, C. and Chance, K. and Christidis, N. and Clerbaux, C. and Coheur, P.F. and Dana, V. and Daumont, L. and De Backer-Barilly, M.R. and Di Lonardo, G. and Flaud, J.M. and Goldman, A. and Hamdouni, A. and Hess, M. and Hurley, M.D. and Jacquemart, D. and Kleiner, I. and Köpke, P. and Mandin, J.Y. and Massie, S. and Mikhailenko, S. and Nemtchinov, V. and Nikitin, A. and Newnham, D. and Perrin, A. and Perevalov, V.I. and Pinnock, S. and Régalia-Jarlot, L. and Rinsland, C.P. and Rublev, A. and Schreier, F. and Schult, L. and Smith, K.M. and Tashkun, S.A. and Teffo, J.L. and Toth, R.A. and Tyuterev, Vl.G. and Vander Auwera, J. and Varanasi, P. and Wagner, G.}, title = {The GEISA spectroscopic database: Current and future archive for Earth and planetary atmosphere studies}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2008}, volume = {109}, number = {6}, pages = {1043 – 1059}, doi = {10.1016/j.jqsrt.2007.12.015} }
Jolly A, Benilan Y, Cané E, Fusina L, Tamassia F, Fayt A, Robert S and Herman M (2008), "Measured integrated band intensities and simulated line-by-line spectra for 12C2HD between 25 and 2.5 μm, and new global vibration-rotation parameters for the bending vibrations", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 109(17-18), pp. 2846 – 2856. [Abstract] [BibTeX] [DOI]
Abstract: The global analysis of published high-resolution vibration-rotation spectra of 12C2HD in the bending spectral range is presented, resulting in an extension of the known vibration-rotation assignments, including a new band 2v4+v5←2v4 (IΠ←Δ). Experimental integrated band intensities are reported in the range from 25 to 2.5 μm, and both v4 and v5 bending fundamentals are simulated line by line. An extensive line list is produced in the bending energy range, to supply previously missing information in databases. © 2008 Elsevier Ltd. All rights reserved.
BibTeX: @article{Jolly2008, author = {Jolly, A. and Benilan, Y. and Cané, E. and Fusina, L. and Tamassia, F. and Fayt, A. and Robert, S. and Herman, M.}, title = {Measured integrated band intensities and simulated line-by-line spectra for 12C2HD between 25 and 2.5 μm, and new global vibration-rotation parameters for the bending vibrations}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2008}, volume = {109}, number = {17-18}, pages = {2846 – 2856}, doi = {10.1016/j.jqsrt.2008.08.004} }
Lattanzi F, Lauro Cd and Vander Auwera J (2008), "Vibration-rotation-torsion analysis of the high resolution infrared spectrum of C2H6 between 1330 and 1610 cm-1: The ν6, ν8, ν4 + ν12, 2ν4 + ν9 interacting system and hot transitions from ν4 to ν4 + ν8", Journal of Molecular Spectroscopy. Vol. 248(2), pp. 134 – 145. [Abstract] [BibTeX] [DOI]
Abstract: The room temperature spectrum of ethane in the region of the ν6 and ν8 fundamentals, between 1330 and 1610 cm-1, has been re-investigated at a resolution of 0.002 cm-1. It is shown that the complex spectral structure with numerous strong local perturbations, which had hindered a global analysis of this region until now, is caused by a network of l-type resonances acting within the Fermi (or torsional-Coriolis) coupled system ν8, ν4 + ν12. The x,y-Coriolis interaction between ν6 and ν8 and vibration-rotation interactions between ν6 and 2ν4 + ν9 also generate relevant effects on the spectrum. With an appropriate Hamiltonian model accounting for all these effects, we could fit 1814 upper state level energies belonging to ν6, ν8 and ν4 + ν12 with an overall RMS deviation better than 3.8 × 10-3 cm-1. The determined values of the intrinsic torsional splittings in the different vibrational states are in agreement with the theoretical expectations. The intrinsic torsional splitting almost vanishes in ν8, as in digermane and disilane; it is slightly larger in ν4 + ν12 than in ν4, due to the decrease of the torsional barrier height with the excitation of ν12. For the 2ν4 + ν9 state, the determined values of the vibrational origin and torsional splittings are in good agreement with the large increase of the torsional barrier height expected with the excitation of the ν9 mode. Several hot transitions originating from the v4 = 1 torsional state have been observed. An analysis of 294 line positions belonging to the (ν4 + ν8) - ν4 hot band has been performed, leading to a fit with a RMS deviation of 5.1 × 10-3 cm-1. It is shown that a complex network of l-type resonances is also active in the ν4 + ν8,2ν4 + ν12 system. © 2007 Elsevier Inc. All rights reserved.
BibTeX: @article{Lattanzi2008, author = {Lattanzi, F. and Lauro, C. di and Vander Auwera, J.}, title = {Vibration-rotation-torsion analysis of the high resolution infrared spectrum of C2H6 between 1330 and 1610 cm-1: The ν6, ν8, ν4 + ν12, 2ν4 + ν9 interacting system and hot transitions from ν4 to ν4 + ν8}, journal = {Journal of Molecular Spectroscopy}, year = {2008}, volume = {248}, number = {2}, pages = {134 – 145}, doi = {10.1016/j.jms.2007.12.006} }
Neyns B, Aerts M, Van Nieuwenhove Y, Fontaine C, De Coster L, Schallier D, Vanderauwera J, De Munck F, Vandenbroucke F, Everaert H, Meert V, De Mey J, De Ridder M, Delvaux G and De Grève J (2008), "Cetuximab with hepatic arterial infusion of chemotherapy for the treatment of colorectal cancer liver metastases", Anticancer Research. Vol. 28(4 C), pp. 2459 – 2467. [Abstract] [BibTeX]
Abstract: Background: Both hepatic arterial infusion (HAI) of chemotherapy and cetuximab (CET) have interesting activity for the treatment of colorectal cancer liver metastases (CRC-LM). Patients and Methods: Intravenous CET with HAI oxaliplatin (OXA) or i.v. Irinotecan (IRI) followed by HAI of infusion of folic acid modulated 5-fluorouracil 5-FU/l-FA was administered to patients (pts) with CRC-LM who had failed at least one line of prior chemotherapy. Results: Eight pts received i.v. CET with HAI-OXA (5 pts) and i.v.-IRI (3 pts) and HAI-S-FU/I-FA. Adverse events: repeated grade 3 skin toxicity (1 pt), abdominal pain with elevated liver enzymes and asthenia (2 pts), duodenal ulcer (2 pts) with catheter migration and intestinal bleeding (1 pt), reversible interstitial pneumonitis (1 pt), and cystic bile duct dilatation (2 pts) with arteriobiliary fistulisation (1 pt). A partial response was documented in 5 pts (62%). The median time to progression was 8.7 months (95% confidence interval 8-14 months). Conclusion: Intravenous administration of CET with HAI of chemotherapy is feasible and has promising activity but is associated with specific toxicity.
BibTeX: @article{Neyns2008, author = {Neyns, Bart and Aerts, Maridi and Van Nieuwenhove, Yves and Fontaine, Christel and De Coster, Lore and Schallier, Dennis and Vanderauwera, Jacques and De Munck, Floris and Vandenbroucke, Frederik and Everaert, Hendrik and Meert, Vanessa and De Mey, Johan and De Ridder, Mark and Delvaux, Georges and De Grève, Jacques}, title = {Cetuximab with hepatic arterial infusion of chemotherapy for the treatment of colorectal cancer liver metastases}, journal = {Anticancer Research}, year = {2008}, volume = {28}, number = {4 C}, pages = {2459 – 2467} }
Nguyen L, Blanquet G, Vander Auwera J and Lepère M (2008), "Temperature dependence of the self-broadening coefficients of ethane", Journal of Molecular Spectroscopy. Vol. 249(1), pp. 1 – 5. [Abstract] [BibTeX] [DOI]
Abstract: Using a diode-laser spectrometer, self-broadening coefficients have been measured at three temperatures (246.2, 226.2 and 150.2 K) for 11 spectral lines in the ν9 fundamental band of 12C2H6. The collisional widths have been obtained by fitting each experimental absorption profile with a Rautian model. The temperature dependence exponent n was also determined for each line, and found to be constant within experimental uncertainties. The mean value is equal to n = 0.676. © 2008.
BibTeX: @article{Nguyen2008, author = {Nguyen, Linh and Blanquet, Ghislain and Vander Auwera, Jean and Lepère, Muriel}, title = {Temperature dependence of the self-broadening coefficients of ethane}, journal = {Journal of Molecular Spectroscopy}, year = {2008}, volume = {249}, number = {1}, pages = {1 – 5}, doi = {10.1016/j.jms.2008.01.003} }
Perevalov B, Deleporte T, Liu A, Kassi S, Campargue A, Vander Auwera J, Tashkun S and Perevalov V (2008), "Global modeling of 13C16O2 absolute line intensities from CW-CRDS and FTS measurements in the 1.6 and 2.0 μm regions", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 109(11), pp. 2009 – 2026. [Abstract] [BibTeX] [DOI]
Abstract: Line intensities of 13C16O2 have been measured between 5851 and 6580 cm-1 using CW-cavity ring down spectroscopy (CRDS) and in the 4700-5050 and 6050-6850 cm-1 regions using Fourier transform spectroscopy. As a result of the high sensitivity (noise equivalent absorption αmin∼3×10-10 cm-1) and high dynamics allowed by CW-CRDS, accurate line intensities of 2039 transitions ranging between 1.1×10-28 and 1.3×10-23 cm-1/(molecule cm-2) were measured with an average accuracy of 4%. These transitions belong to a total of 48 bands corresponding to the ΔP=9 series of transitions. Additionally, unapodized absorption spectra of 13C-enriched samples have been recorded using a high-resolution Bruker IFS125HR Fourier transform spectrometer. Spectral resolutions of 0.004 cm-1 (maximum optical path difference (MOPD)=225 cm) and 0.007 cm-1 (MOPD=128.6 cm), and pressure×path length products in the ranges 5.2-12 and 69-450 hPa×m have been used for the lower and higher energy spectral regions, respectively. Absolute line intensities have been measured in the 2001i-00001, 3001i-00001 (i=1, 2, 3) and 00031-00001 bands. An excellent agreement was achieved for the line intensities of the 3001i-00001 (i=1, 2, 3) bands measured by both FTS and CW-CRDS. The CW-CRDS and FTS experimental intensity data together with selected intensity information from the literature have been fitted simultaneously using the effective operators approach. Two sets of effective dipole moment parameters have thus been obtained, which reproduce the observed line intensities in the 2.0 and 1.6 μm regions within experimental uncertainties. © 2008 Elsevier Ltd. All rights reserved.
BibTeX: @article{Perevalov2008, author = {Perevalov, B.V. and Deleporte, T. and Liu, A.W. and Kassi, S. and Campargue, A. and Vander Auwera, J. and Tashkun, S.A. and Perevalov, V.I.}, title = {Global modeling of 13C16O2 absolute line intensities from CW-CRDS and FTS measurements in the 1.6 and 2.0 μm regions}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2008}, volume = {109}, number = {11}, pages = {2009 – 2026}, doi = {10.1016/j.jqsrt.2008.02.008} }
Robert S, Herman M, Fayt A, Campargue A, Kassi S, Liu A, Wang L, Di Lonardo G and Fusina L (2008), "Acetylene, 12C2H2: New CRDS data and global vibration-rotation analysis up to 8600 cm-1", Molecular Physics. Vol. 106(21-23), pp. 2581 – 2605. [Abstract] [BibTeX] [DOI]
Abstract: The absorption spectrum of 12C2H2 has been recorded using cavity ringdown spectroscopy and analyzed in the ranges 6000 - 6356 cm-1 and 6667-7015 cm-1. Fourteen new bands have been identified and additional J-lines were assigned in 10 already known bands. These new data, together with the published vibration-rotation absorption lines of 12C2H2 accessing vibrational states up to 8600 cm-1 have been gathered in a database. The resulting set includes 12137 transitions involving 186 different k = l4 + l 5 sub-states, with li the angular momentum quantum number associated to the i degenerate bending vibration. These lines have been fitted simultaneously to spectroscopic parameters through J-dependent Hamiltonian matrices exploiting the vibrational polyad or cluster block-diagonalization, in terms of the pseudo-quantum numbers Nr = 5ν1 + 3ν2 + 5ν3+ν4+ν5 and Ns = ν1 + ν2 + ν3, also accounting for k and e/f parities and u/g symmetry. Modes 1 and 2 correspond to the symmetric CH and CC stretchings, mode 3 to the antisymmetric CH stretch, and modes 4 and 5 to the trans- and cis-degenerate bendings, respectively. The fit was successfully achieved, with a dimensionless standard deviation of 0.92, leading to the determination of 266 effective vibration-rotation parameters. © 2008 Taylor and Francis.
BibTeX: @article{Robert2008, author = {Robert, S. and Herman, M. and Fayt, A. and Campargue, A. and Kassi, S. and Liu, A. and Wang, L. and Di Lonardo, G. and Fusina, L.}, title = {Acetylene, 12C2H2: New CRDS data and global vibration-rotation analysis up to 8600 cm-1}, journal = {Molecular Physics}, year = {2008}, volume = {106}, number = {21-23}, pages = {2581 – 2605}, note = {All Open Access, Green Open Access}, doi = {10.1080/00268970802620709} }
Rotger M, Boudon V and Vander Auwera J (2008), "Line positions and intensities in the ν12 band of ethylene near 1450 cm- 1: An experimental and theoretical study", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 109(6), pp. 952 – 962. [Abstract] [BibTeX] [DOI]
Abstract: Recently, we built a tensorial formalism adapted to the spectroscopy of X2Y4 molecules. It is based on formalisms developed in Dijon for spherical-top molecules. This approach has the advantages to allow a systematic development of rovibrational interactions and to make global analyses easier to perform. We used this tool to carry out an analysis of the ν12 band of 12C2H4 near 1450 cm- 1, both in frequencies and intensities. 1240 line positions and 871 intensities, measured in a set of spectra recorded in Brussels, with global root mean square deviations of 1.6 × 10- 4 cm- 1 and 1.88 %, respectively. © 2007 Elsevier Ltd. All rights reserved.
BibTeX: @article{Rotger2008, author = {Rotger, M. and Boudon, V. and Vander Auwera, J.}, title = {Line positions and intensities in the ν12 band of ethylene near 1450 cm- 1: An experimental and theoretical study}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2008}, volume = {109}, number = {6}, pages = {952 – 962}, doi = {10.1016/j.jqsrt.2007.12.005} }
Senten C, De Mazière M, Dils B, Hermans C, Kruglanski M, Neefs E, Scolas F, Vandaele A, Vanhaelewyn G, Vigouroux C, Carleer M, Coheur P, Fally S, Barret B, Baray J, Delmas R, Leveau J, Metzger J, Mahieu E, Boone C, Walker K, Bernath P and Strong K (2008), "Technical note: New ground-based FTIR measurements at Ile de la Réunion: Observations, error analysis, and comparisons with independent data", Atmospheric Chemistry and Physics. Vol. 8(13), pp. 3483 – 3508. [Abstract] [BibTeX] [DOI]
Abstract: Ground-based high spectral resolution Fourier-transform infrared (FTIR) solar absorption spectroscopy is a powerful remote sensing technique to obtain information on the total column abundances and on the vertical distribution of various constituents in the atmosphere. This work presents results from two FTIR measurement campaigns in 2002 and 2004, held at Ile de La Réunion (21° S, 55° E). These campaigns represent the first FTIR observations carried out at a southern (sub)tropical site. They serve the initiation of regular, long-term FTIR monitoring at this site in the near future. To demonstrate the capabilities of the FTIR measurements at this location for tropospheric and stratospheric monitoring, a detailed report is given on the retrieval strategy, information content and corresponding full error budget evaluation for ozone (O3), methane (CH4), nitrous oxide (N2O), carbon monoxide (CO), ethane (C 2H6), hydrogen chloride (HCl), hydrogen fluoride (HF) and nitric acid (HNO3) total and partial column retrievals. Moreover, we have made a thorough comparison of the capabilities at sea level altitude (St.-Denis) and at 2200 m a.s.l. (Maïdo). It is proved that the performances of the technique are such that the atmospheric variability can be observed, at both locations and in distinct altitude layers. Comparisons with literature and with correlative data from ozone sonde and satellite (i.e., ACE-FTS, HALOE and MOPITT) measurements are given to confirm the results. Despite the short time series available at present, we have been able to detect the seasonal variation of CO in the biomass burning season, as well as the impact of particular biomass burning events in Africa and Madagascar on the atmospheric composition above Ile de La Réunion. We also show that differential measurements between St.-Denis and Maïdo provide useful information about the concentrations in the boundary layer.
BibTeX: @article{Senten2008, author = {Senten, C. and De Mazière, M. and Dils, B. and Hermans, C. and Kruglanski, M. and Neefs, E. and Scolas, F. and Vandaele, A.C. and Vanhaelewyn, G. and Vigouroux, C. and Carleer, M. and Coheur, P.F. and Fally, S. and Barret, B. and Baray, J.L. and Delmas, R. and Leveau, J. and Metzger, J.M. and Mahieu, E. and Boone, C. and Walker, K.A. and Bernath, P.F. and Strong, K.}, title = {Technical note: New ground-based FTIR measurements at Ile de la Réunion: Observations, error analysis, and comparisons with independent data}, journal = {Atmospheric Chemistry and Physics}, year = {2008}, volume = {8}, number = {13}, pages = {3483 – 3508}, note = {All Open Access, Gold Open Access, Green Open Access}, doi = {10.5194/acp-8-3483-2008} }
Zobov NF, Shirin SV, Ovsyannikov RI, Polyansky OL, Barber RJ, Tennyson J, Bernath PF, Carleer M, Colin R and Coheur P-F (2008), "Spectrum of hot water in the 4750-13 000 cm-1 wavenumber range (0.769-2.1 μm)", Monthly Notices of the Royal Astronomical Society. Vol. 387(3), pp. 1093 – 1098. [Abstract] [BibTeX] [DOI]
Abstract: The high resolution laboratory spectrum of hot water vapour has been recorded in the 500-13 000 cm-1 wavenumber range and we report on the analysis of the 4750-13 000 cm-1 (0.769-2.1 μm) portion. The emission spectrum was recorded using an oxy-acetylene welding torch and a Fourier transform spectrometer. Line assignments in the laboratory spectrum as well as in an absorption spectrum of a sunspot umbra were made with the help of the BT2 line-list. Our torch spectrum is the first laboratory observation of the 9300 Å 'steam bands' seen in M-stars and brown dwarfs. © 2008 The Authors.
BibTeX: @article{Zobov2008, author = {Zobov, Nikolai F. and Shirin, Sergei V. and Ovsyannikov, Roman I. and Polyansky, Oleg L. and Barber, Robert J. and Tennyson, Jonathan and Bernath, Peter F. and Carleer, Michel and Colin, Reginald and Coheur, Pierre-François}, title = {Spectrum of hot water in the 4750-13 000 cm-1 wavenumber range (0.769-2.1 μm)}, journal = {Monthly Notices of the Royal Astronomical Society}, year = {2008}, volume = {387}, number = {3}, pages = {1093 – 1098}, note = {All Open Access, Bronze Open Access}, doi = {10.1111/j.1365-2966.2008.13234.x} }
Coheur P-F, Herbin H, Clerbaux C, Hurtmans D, Wespes C, Carleer M, Turquety S, Rinsland C, Remedios J, Hauglustaine D, Boone C and Bernath P (2007), "ACE-FTS observation of a young biomass burning plume: First reported measurements of C2H4, C3H6O, H 2CO and PAN by infrared occultation from space", Atmospheric Chemistry and Physics. Vol. 7(20), pp. 5437 – 5446. [Abstract] [BibTeX] [DOI]
Abstract: In the course of our study of the upper tropospheric composition with the infrared Atmospheric Chemistry Experiment - Fourier Transform Spectrometer (ACEFTS), we found an occultation sequence that on 8 October 2005, sampled a remarkable plume near the east coast of Tanzania. Model simulations of the CO distribution in the Southern hemisphere are performed for this period and they suggest that the emissions for this event likely originated from a nearby forest fire, after which the plume was transported from the source region to the upper troposphere. Taking advantage of the very high signal-to-noise ratio of the ACE-FTS spectra over a wide wavenumber range (750-4400 cm-1), we present in-depth analyses of the chemical composition of this plume in the middle and upper troposphere, focusing on the measurements of weakly absorbing pollutants. For this specific biomass burning event, we report simultaneous observations of an unprecedented number of organic species. Measurements of C2H4 (ethene), C3H4 (propyne), H2CO (formaldehyde), C3H6O (acetone) and CH3COO2NO2 (peroxyacetylnitrate, abbreviated as PAN) are the first reported detections using infrared occultation spectroscopy from satellites. Based on the lifetime of the emitted species, we discuss the photochemical age of the plume and also report, whenever possible, the enhancement ratios relative to CO.
BibTeX: @article{Coheur2007, author = {Coheur, P.-F. and Herbin, H. and Clerbaux, C. and Hurtmans, D. and Wespes, C. and Carleer, M. and Turquety, S. and Rinsland, C.P. and Remedios, J. and Hauglustaine, D. and Boone, C.D. and Bernath, P.F.}, title = {ACE-FTS observation of a young biomass burning plume: First reported measurements of C2H4, C3H6O, H 2CO and PAN by infrared occultation from space}, journal = {Atmospheric Chemistry and Physics}, year = {2007}, volume = {7}, number = {20}, pages = {5437 – 5446}, note = {All Open Access, Gold Open Access, Green Open Access}, doi = {10.5194/acp-7-5437-2007} }
Daumont L, Vander Auwera J, Teffo J-L, Perevalov VI and Tashkun SA (2007), "Line intensity measurements in 14N216O and their treatment using the effective dipole moment approach.II. The 5400-11 000 cm-1 region", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 104(3), pp. 342 – 356. [Abstract] [BibTeX] [DOI]
Abstract: The absorption spectrum of N2O, at room temperature, was recorded in the 5400-11 000 cm-1 region at resolutions ranging from 0.008 cm-1 near 5400 to 0.023 cm-1 near 11 000 cm-1 using a Bruker IFS120HR Fourier transform spectrometer. Sample pressure/absorption path length products ranging from 200 to 4700 mbar×m were used. More than 6000 absolute line intensities have been measured in 64 different bands of 14N216O. Using wavefunctions previously determined from a global fit of an effective Hamiltonian to more than 18 000 line positions [Tashkun SA, Perevalov VI, and Teffo JL, to be published], the experimental intensities measured in this work and by Toth [J Mol Spectrosc 1999;197:158-87] were fit using 62 parameters of a corresponding effective dipole moment, with residuals very close to the experimental uncertainty. © 2006 Elsevier Ltd. All rights reserved.
BibTeX: @article{Daumont2007, author = {Daumont, Ludovic and Vander Auwera, Jean and Teffo, Jean-Luc and Perevalov, Valery I. and Tashkun, Sergeï A.}, title = {Line intensity measurements in 14N216O and their treatment using the effective dipole moment approach.II. The 5400-11 000 cm-1 region}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2007}, volume = {104}, number = {3}, pages = {342 – 356}, doi = {10.1016/j.jqsrt.2006.09.004} }
Demaison J, Herman M and Lievin J (2007), "The equilibrium OH bond length", International Reviews in Physical Chemistry. Vol. 26(3), pp. 391 – 420. [Abstract] [BibTeX] [DOI]
Abstract: The equilibrium structure of 36 small molecules containing OH bonds, including molecules with an internal hydrogen bond, is reviewed from the literature. The structures are redetermined or determined, if necessary, using high level ab initio calculations at the CCSD(T) level of theory with basis sets of quintuple zeta quality and with a correction for the core correlation. The possibility of calculating accurate ab initio OH bond lengths at different levels of theory (MP2/VTZ, MP2/VQZ, CCSD(T)/VTZ, and CCSD(T)/AVTZ) is examined. All methods agree provided a small offset correction is taken into account. In most cases, the addition of diffuse functions does not improve the results. The MP2 method appears to be satisfactory whenever the non-dynamical electron correlation is small, which is the most typical situation. The various results are merged to demonstrate the following quantitative correlation between re(OH) and 'isolated' OH stretching frequencies, relevant for predictive use: re(OH) [Å] = 1.2261(76)-7.29(21) x 10-5 νis(OH) [cm-1]. © 2007 Taylor & Francis.
BibTeX: @article{Demaison2007b, author = {Demaison, J. and Herman, M. and Lievin, J.}, title = {The equilibrium OH bond length}, journal = {International Reviews in Physical Chemistry}, year = {2007}, volume = {26}, number = {3}, pages = {391 – 420}, doi = {10.1080/01442350701371919} }
Demaison J, Herman M, Liévin J, Margulès L and Møllendal H (2007), "Rotational spectrum and structure of asymmetric dinitrogen trioxide, N2O3", Journal of Molecular Spectroscopy. Vol. 244(2), pp. 160 – 169. [Abstract] [BibTeX] [DOI]
Abstract: The rotational spectra of the ground vibrational state and the ν9 = 1 torsional state have been reinvestigated and accurate spectroscopic constants have been determined. The torsional frequency, ν9 = 70(15) cm-1, has been determined by relative intensity measurements. The assignment of the infrared spectrum has been slightly revised and an accurate harmonic force field has been calculated. The equilibrium structure has been determined using different, complementary methods: experimental, semi-experimental and ab initio, leading to r(NN) = 1.870(2) Å, in particular. © 2007 Elsevier Inc. All rights reserved.
BibTeX: @article{Demaison2007c, author = {Demaison, J. and Herman, M. and Liévin, J. and Margulès, L. and Møllendal, H.}, title = {Rotational spectrum and structure of asymmetric dinitrogen trioxide, N2O3}, journal = {Journal of Molecular Spectroscopy}, year = {2007}, volume = {244}, number = {2}, pages = {160 – 169}, doi = {10.1016/j.jms.2007.06.003} }
Demaison J, Herman M, Liévin J and Rudolph H (2007), "Equilibrium structure of sulfuric acid", Journal of Physical Chemistry A. Vol. 111(13), pp. 2602 – 2609. [Abstract] [BibTeX] [DOI]
Abstract: The equilibrium structure of the more stable conformer of H 2SO4, of C2 symmetry, has been calculated ab initio using the CCSD(T) method and taking into account the core correlation correction. The accuracy of this structure has been checked by comparing it to that of similar molecules and by estimating the effects of basis set enlargement and of diffuse functions. Furthermore, the quadratic, cubic, and quartic force fields have been calculated at the MP2 level of theory using a basis set of triple-ζ quality. The spectroscopic constants derived from the force field are in satisfactory agreement with the experimental ones. The resulting band origins are compared to literature infrared values, including those for overtone and combination bands. Normal modes of vibration are pictured. Using this force field, semiexperimental equilibrium rotational constants are determined which allows us to check the accuracy of the ab initio structure and to refine it using a mixed regression method. © 2007 American Chemical Society.
BibTeX: @article{Demaison2007a, author = {Demaison, J. and Herman, M. and Liévin, J. and Rudolph, H.D.}, title = {Equilibrium structure of sulfuric acid}, journal = {Journal of Physical Chemistry A}, year = {2007}, volume = {111}, number = {13}, pages = {2602 – 2609}, doi = {10.1021/jp068808e} }
Demaison J, Herman M and Lívin J (2007), "Anharmonic force field of cis- and trans-formic acid from high-level ab initio calculations, and analysis of resonance polyads", Journal of Chemical Physics. Vol. 126(16) [Abstract] [BibTeX] [DOI]
Abstract: The quadratic, cubic, and semidiagonal quartic force fields of cis- and trans-formic acid have been calculated using three different levels of theory. They all give satisfactory results, including the one at the lowest level of theory which is the MP2 method employing a basis set of triple- quality. The results are used to theoretically analyze resonance polyads, including the one involving the 41, 51, 61, 81, 71 91, and 92 vibrational states. A semiexperimental equilibrium structure is derived from experimental ground state rotational constants and rovibrational interaction parameters calculated from the ab initio force field. The ab initio structure calculated at the CCSD(T) level of theory using a basis set of quintuple- quality is in excellent agreement with the semiexperimental structure. © 2007 American Institute of Physics.
BibTeX: @article{Demaison2007, author = {Demaison, J. and Herman, M. and Lívin, J.}, title = {Anharmonic force field of cis- and trans-formic acid from high-level ab initio calculations, and analysis of resonance polyads}, journal = {Journal of Chemical Physics}, year = {2007}, volume = {126}, number = {16}, doi = {10.1063/1.2722752} }
Didriche K, Macko P, Herman M, Thiévin J, Benidar A and Georges R (2007), "Investigation of the shape of the R(0) absorption line in ν3, N2O recorded from an axisymmetric supersonic free jet expansion", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 105(1), pp. 128 – 138. [Abstract] [BibTeX] [DOI]
Abstract: The hydrodynamic structure of an axisymmetric supersonic expansion can be regarded as a series of concentric divergent cones, with decreasing particle densities as the cone angle increases. Different groups of molecules therefore contribute to high-resolution absorption line shapes when optically probing the expansion in a direction perpendicular to the jet axis. These groups are distinguished by the cone angle, inducing a specific Doppler shift, and by the particle density, contributing a specific weight to the absorption intensity. As a result different broader line profiles are observed compared to room temperature spectra. This effect is investigated here selecting as the working example the R(0), ν3 absorption line in N2O recorded using a Fourier transform interferometer. Independent impact pressure and quadrupole mass spectrometric measurements are performed leading to two complementary maps of the expansion, allowing the recorded absorption line shape to be quantitatively modeled. © 2006 Elsevier Ltd. All rights reserved.
BibTeX: @article{Didriche2007, author = {Didriche, Keevin and Macko, Peter and Herman, Michel and Thiévin, Jonathan and Benidar, Abdessamad and Georges, Robert}, title = {Investigation of the shape of the R(0) absorption line in ν3, N2O recorded from an axisymmetric supersonic free jet expansion}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2007}, volume = {105}, number = {1}, pages = {128 – 138}, doi = {10.1016/j.jqsrt.2006.10.002} }
Fayt A, Robert S, Di Lonardo G, Fusina L, Tamassia F and Herman M (2007), "Vibration-rotation energy pattern in acetylene:13CH 12CH up to 6750 cm-1", Journal of Chemical Physics. Vol. 126(11) [Abstract] [BibTeX] [DOI]
Abstract: All known vibration-rotation absorption lines of 13CH 12CH accessing levels up to 6750 cm-1 were gathered from the literature. They were fitted simultaneously to J-dependent Hamiltonian matrices exploiting the well known vibrational polyad or cluster block diagonalization, in terms of the pseudo-quantum-numbers Ns=v 1+v2+v3 and Nr=5v 1+3v2+5v3+v4+v5, and accounting also for I parity and elf symmetry properties. The anharmonic interaction coupling terms known to occur from a pure vibrational fit in this acetylene isotopologue [Robert et al., J. Chem. Phys. 123, 174302 (2005)] were included in the model. A total of 12 703 transitions accessing 158 different (v1v2V3V4v5, l 4l5) vibrational states was fitted with a dimensionless standard deviation of 0.99, leading to the determination of 216 vibration-rotation parameters. The experimental data included very weak vibration-rotation transitions accessing 18 previously unreported states, some of them forming Q branches with very irregular patterns. © 2007 American Institute of Physics.
BibTeX: @article{Fayt2007, author = {Fayt, A. and Robert, S. and Di Lonardo, G. and Fusina, L. and Tamassia, F. and Herman, M.}, title = {Vibration-rotation energy pattern in acetylene:13CH 12CH up to 6750 cm-1}, journal = {Journal of Chemical Physics}, year = {2007}, volume = {126}, number = {11}, note = {All Open Access, Green Open Access}, doi = {10.1063/1.2464101} }
Herman M (2007), "The acetylene ground state saga", Molecular Physics. Vol. 105(17-18), pp. 2217 – 2241. [Abstract] [BibTeX] [DOI]
Abstract: The evolution of high-resolution spectroscopic investigation of the vibration-rotation energy states of acetylene in its ground electronic state is presented, focusing on advances co-authored by the ULB group. The emergence of a global picture accounting for all available spectroscopic fingerprints, at their full accuracy, is highlighted. The contributions of this research to various topics is illustrated, including instrumental developments, local mode trends, quantum vs. classical correspondence, energy vs. time approaches and nucleation processes.
BibTeX: @article{Herman2007a, author = {Herman, M.}, title = {The acetylene ground state saga}, journal = {Molecular Physics}, year = {2007}, volume = {105}, number = {17-18}, pages = {2217 – 2241}, note = {All Open Access, Green Open Access}, doi = {10.1080/00268970701518103} }
Herman M, Didriche K, Hurtmans D, Kizil B, MacKo P, Rizopoulos A and Van Poucke P (2007), "FANTASIO: A versatile experimental set-up to investigate jet-cooled molecules", Molecular Physics. Vol. 105(5-7), pp. 815 – 823. [Abstract] [BibTeX] [DOI]
Abstract: The design of a new apparatus, named FANTASIO, for studying jet-cooled molecules is described. It includes, around the same supersonic expansion cell, a high resolution Fourier transform spectrometer with single or multipass optics, a tunable diode laser spectrometer with optional cavity ring-down facilities, and a quadrupole mass spectrometer. Performance and operational procedures are illustrated.
BibTeX: @article{Herman2007, author = {Herman, M. and Didriche, K. and Hurtmans, D. and Kizil, B. and MacKo, P. and Rizopoulos, A. and Van Poucke, P.}, title = {FANTASIO: A versatile experimental set-up to investigate jet-cooled molecules}, journal = {Molecular Physics}, year = {2007}, volume = {105}, number = {5-7}, pages = {815 – 823}, note = {All Open Access, Green Open Access}, doi = {10.1080/00268970601063820} }
Jenouvrier A, Daumont L, Régalia-Jarlot L, Tyuterev VG, Carleer M, Vandaele AC, Mikhailenko S and Fally S (2007), "Fourier transform measurements of water vapor line parameters in the 4200-6600 cm-1 region", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 105(2), pp. 326 – 355. [Abstract] [BibTeX] [DOI]
Abstract: New high-resolution water vapor absorption spectra were obtained at room temperature in the 4200-6600 cm-1 spectral region by combining Fourier transform spectrometers (FTS) with single and multiple reflection cells. With absorption paths from 0.3 to 1800 m in pure and air diluted water vapor, accurate measurements of about 10400 lines in an intensity range from 10-29 to 10-19 cm/molecule have been performed. Positions, intensities, self- and air-broadening coefficients and air-induced shifts were determined for the H2 16O, H2 17O, H2 18O and HDO isotopologues. The rovibrational assignment of the observed lines was performed with the use of global variational predictions and allowed the identification of several new energy levels. One major contribution of this work consists of the identification of 3280 new weak lines. A very close agreement between the new measured parameters and those listed in the database is reported as well as between the observations and the most recent variational calculations for the positions and the intensities. The present parameters provide an extended and homogeneous data set for water vapor, which is shown to significantly improve the databases for atmospheric applications, especially in the transmission windows on both sides of the band centered at 5400 cm-1. © 2006 Elsevier Ltd. All rights reserved.
BibTeX: @article{Jenouvrier2007, author = {Jenouvrier, Alain and Daumont, Ludovic and Régalia-Jarlot, Laurence and Tyuterev, Vladimir G. and Carleer, Michel and Vandaele, Ann Carine and Mikhailenko, Semen and Fally, Sophie}, title = {Fourier transform measurements of water vapor line parameters in the 4200-6600 cm-1 region}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2007}, volume = {105}, number = {2}, pages = {326 – 355}, doi = {10.1016/j.jqsrt.2006.11.007} }
Lattanzi F, Di Lauro C, Horneman V-M, Herman M and Auwera JV (2007), "Perturbation activated transitions in the high resolution infrared spectrum of C2H6: Rotational constants and torsional splitting in the ground state", Molecular Physics. Vol. 105(5-7), pp. 733 – 740. [Abstract] [BibTeX] [DOI]
Abstract: The l-type perturbation mechanisms that activate vibration-rotation transitions with k = 2, (l modulo 3) = 1 in the perpendicular bands of molecules with threefold axial symmetry have been investigated in the case of ethane-like molecules. It is shown that in this class of molecules such transitions, combined with the usual ones with k = (l modulo 3) = 1, give information not only on the values of the K-structure rotational parameters, but also on the torsional splitting of the lower combining state. Transitions of this type have been examined in two perturbed regions of the infrared spectrum of C2H6, in the 8 fundamental and in the 4 + 10 combination. Assuming that the four torsional components in the ground state of C2H6 follow the energy pattern generated when tunneling occurs from one minimum of the torsional potential barrier to the two adjacent minima only, a torsional splitting of 0.00566 0.00015 cm-1 in each rotational level has been evaluated. The values of the ground state rotational constants A' = 2.669693 0.000020 cm-1 and 105 [image omitted] = 0.885 0.050 cm-1 have also been determined.
BibTeX: @article{Lattanzi2007, author = {Lattanzi, F. and Di Lauro, C. and Horneman, V.-M. and Herman, M. and Auwera, J. Vander}, title = {Perturbation activated transitions in the high resolution infrared spectrum of C2H6: Rotational constants and torsional splitting in the ground state}, journal = {Molecular Physics}, year = {2007}, volume = {105}, number = {5-7}, pages = {733 – 740}, note = {All Open Access, Green Open Access}, doi = {10.1080/00268970601110324} }
Lee Y-C, Venkatesan V, Lee Y-P, Macko P, Didiriche K and Herman M (2007), "Infrared spectra of C2H2 under jet-cooled and para-H2 matrix conditions", Chemical Physics Letters. Vol. 435(4-6), pp. 247 – 251. [Abstract] [BibTeX] [DOI]
Abstract: In spectra of jet-cooled C2H2 recorded with an FTIR spectrometer, the ν5, ν4 + ν5, ν3 and ν2 + ν4 + ν5 bands all exhibit an intensity distribution corresponding to ∼6 K for rotation, with no evidence of nuclear spin conversion. Spectra of C2H2 isolated in solid p-H2 show no evidence of rotation of C2H2. The strong interaction between ν3 and ν2 + ν4 + ν5 in the gas phase is diminished in solid p-H2. Lines associated with dimer, trimer and tetramer of C2H2 are identified. Spectral features characteristic of solid state acetylene are observed under jet-cooled conditions. © 2007 Elsevier B.V. All rights reserved.
BibTeX: @article{Lee2007, author = {Lee, Ying-Chi and Venkatesan, V. and Lee, Yuan-Pern and Macko, P. and Didiriche, K. and Herman, M.}, title = {Infrared spectra of C2H2 under jet-cooled and para-H2 matrix conditions}, journal = {Chemical Physics Letters}, year = {2007}, volume = {435}, number = {4-6}, pages = {247 – 251}, doi = {10.1016/j.cplett.2007.01.014} }
Lepère M, Blanquet G, Walrand J, Bouanich J-P, Herman M and Auwera JV (2007), "Self-broadening coefficients and absolute line intensities in the ν4 + ν5 band of acetylene", Journal of Molecular Spectroscopy. Vol. 242(1), pp. 25 – 30. [Abstract] [BibTeX] [DOI]
Abstract: Self-broadening coefficients and line strengths have been measured at room temperature for 30 lines of C2H2 in the P and R branches of the ν4 + ν5 band, using a tunable diode laser spectrometer. These lines, ranging from P(22) to R(23), are located in the spectral range 1275-1390 cm-1. A semiclassical calculation of the line broadenings has been performed considering the main electrostatic interactions and an anisotropic dispersion contribution leading to results in satisfactory agreement with the experimental data. © 2007 Elsevier Inc. All rights reserved.
BibTeX: @article{Lepere2007, author = {Lepère, Muriel and Blanquet, Ghislain and Walrand, Jacques and Bouanich, Jean-Pierre and Herman, Michel and Auwera, Jean Vander}, title = {Self-broadening coefficients and absolute line intensities in the ν4 + ν5 band of acetylene}, journal = {Journal of Molecular Spectroscopy}, year = {2007}, volume = {242}, number = {1}, pages = {25 – 30}, doi = {10.1016/j.jms.2007.01.004} }
Macko P, Lauzin C and Herman M (2007), "High resolution spectroscopy of the 2CH band in the 12C2H2-Ar van der Waals complex", Chemical Physics Letters. Vol. 445(4-6), pp. 113 – 116. [Abstract] [BibTeX] [DOI]
Abstract: We have used CW cavity-ring-down-spectroscopy around 1.5 μm to probe a free supersonic expansion of mixed acetylene and Argon. The high resolution spectrum of the 2CH band in the 12C2H2-Ar van der Waals complex was recorded, at a rotational temperature of about 15 K. Upper state spectroscopic constants are provided from the fit of the 44 assigned vibration-rotation lines in the Ka = 0 ← 1 and 1 ← 0 sub-bands to a conventional Watsonian. © 2007 Elsevier B.V. All rights reserved.
BibTeX: @article{Macko2007, author = {Macko, P. and Lauzin, C. and Herman, M.}, title = {High resolution spectroscopy of the 2CH band in the 12C2H2-Ar van der Waals complex}, journal = {Chemical Physics Letters}, year = {2007}, volume = {445}, number = {4-6}, pages = {113 – 116}, doi = {10.1016/j.cplett.2007.07.074} }
Perrin A and Vander Auwera J (2007), "An improved database for the 9 μ m region of the formic acid spectrum", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 108(3), pp. 363 – 370. [Abstract] [BibTeX] [DOI]
Abstract: The 9 μ m region of the formic acid spectrum is associated with the strong ν6 band. Located in an atmospheric window, its sharp Q-branch structure near 1105 cm- 1 is commonly used to probe tropospheric formic acid by infrared remote sensing techniques. Retrieval of HCOOH concentrations usually rely on spectroscopic information available in atmospheric databases such as HITRAN and GEISA. The intensity information available therein is a factor of about 2 lower than laboratory measurements. Following our recent contribution [Vander Auwera J, Didriche K, Perrin A, Keller F. Absolute line intensities for formic acid and dissociation constant of the dimer. J Chem Phys 2007;126:124311], we generated a new set of line parameters and show that it provides a significantly improved modeling of the ν6 spectral region of formic acid. © 2007 Elsevier Ltd. All rights reserved.
BibTeX: @article{Perrin2007, author = {Perrin, A. and Vander Auwera, J.}, title = {An improved database for the 9 μ m region of the formic acid spectrum}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2007}, volume = {108}, number = {3}, pages = {363 – 370}, doi = {10.1016/j.jqsrt.2007.05.002} }
Robert S, Herman M, Auwera JV, Di Lonardo G, Fusina L, Blanquet G, Lepere M and Fayt A (2007), "The bending vibrations in 12C2H2: Global vibration-rotation analysis", Molecular Physics. Vol. 105(5-7), pp. 559 – 568. [Abstract] [BibTeX] [DOI]
Abstract: A total of 3155 vibration-rotation line positions providing accurate information on all known vibration-rotation states up to 3000 cm-1 in 12C2H2 were gathered from the literature. An additional 966 lines were assigned on new spectra. The full data set was simultaneously fitted using an appropriate Hamiltonian, with 85 refined parameters. A dimensionless standard deviation equal to 0.86, accounting for 92% of the lines, was achieved. The vibrational transition dipole moment of the 5 = 1 4 = 1 band observed in the far-infrared was estimated to be \|μ5←4\| = 0.55 D with 20% accuracy, from absolute intensity measurements for a few Q-branch lines.
BibTeX: @article{Robert2007, author = {Robert, S. and Herman, M. and Auwera, J. Vander and Di Lonardo, G. and Fusina, L. and Blanquet, G. and Lepere, M. and Fayt, A.}, title = {The bending vibrations in 12C2H2: Global vibration-rotation analysis}, journal = {Molecular Physics}, year = {2007}, volume = {105}, number = {5-7}, pages = {559 – 568}, note = {All Open Access, Green Open Access}, doi = {10.1080/00268970601099261} }
Robert S, Herman M, Auwera JV, Di Lonardo G, Fusina L, Blanquet G, Lepère M and Fayt A (2007), "Erratum: The bending vibrations in 12C2H2: Global vibration-rotation analysis (Molecular Physics (2007) 105:5 (559-568))", Molecular Physics. Vol. 105(13-14), pp. 2009. [BibTeX] [DOI]
BibTeX: @article{Robert2007a, author = {Robert, S. and Herman, M. and Auwera, J. Vander and Di Lonardo, G. and Fusina, L. and Blanquet, G. and Lepère, M. and Fayt, A.}, title = {Erratum: The bending vibrations in 12C2H2: Global vibration-rotation analysis (Molecular Physics (2007) 105:5 (559-568))}, journal = {Molecular Physics}, year = {2007}, volume = {105}, number = {13-14}, pages = {2009}, note = {All Open Access, Bronze Open Access}, doi = {10.1080/00268970701499478} }
Vander Auwera J, Didriche K, Perrin A and Keller F (2007), "Absolute line intensities for formic acid and dissociation constant of the dimer", Journal of Chemical Physics. Vol. 126(12) [Abstract] [BibTeX] [DOI]
Abstract: Absolute line intensities in the v6 and v8 interacting bands of trans-HCOOH, observed near 1105.4 and 1033.5 cm -1, respectively, and the dissociation constant of the formic acid dimer (HCOOH)2 have been measured using Fourier transform spectroscopy at a resolution of 0.002 cm-1. Eleven spectra of formic acid, at 296.0(5) K and pressures ranging from 14.28(25) to 314.0(24) Pa, have been recorded between 600 and 1900 cm-1 with an absorption path length of 19.7(2) cm. 437 integrated absorption coefficients have been measured for 72 lines in the v6 band. Analysis of the pressure dependence yielded the dissociation constant of the formic acid dimer, k p=361(45) Pa, and the absolute intensity of the 72 lines of HCOOH. The accuracy of these results was carefully estimated. The absolute intensities of four lines of the weak v8 band were also measured. Using an appropriate theory, the integrated intensity of the v6 and v 8 bands was determined to be 3.47 × 1017 and 4.68 × 10-19 cm-1/(molecule cm-1) respectively, at 296 K. Both the dissociation constant and integrated intensities were compared to earlier measurements. © 2007 American Institute of Physics.
BibTeX: @article{VanderAuwera2007, author = {Vander Auwera, J. and Didriche, K. and Perrin, A. and Keller, F.}, title = {Absolute line intensities for formic acid and dissociation constant of the dimer}, journal = {Journal of Chemical Physics}, year = {2007}, volume = {126}, number = {12}, doi = {10.1063/1.2712439} }
Vander Auwera J, Moazzen-Ahmadi N and Flaud J-M (2007), "Toward an accurate database for the 12 μm region of the ethane spectrum", Astrophysical Journal. Vol. 662(1 I), pp. 750 – 757. [Abstract] [BibTeX] [DOI]
Abstract: The ν9 fundamental band of ethane occurs in the 12 μm region. It is the strongest band of ethane in a terrestrial window in the thermal infrared and is commonly used to determine ethane's abundance in the atmospheres of the Jovian planets and comets and to determine their temperature. Precise and accurate absolute intensities of this band are crucial for correct interpretation of recent Cassini observations of ethane spectra in the atmospheres of Saturn and Titan, as well as of Michelson Interferometer for Passive Atmospheric Sounding (MIPAS) observations in the terrestrial atmosphere. Using a spectrum of the ν9 band of ethane recorded at 278 K at the Pacific Northwest National Laboratory, we show that the line parameters available in the HITRAN and GEISA databases do not allow reproduction of the experimental data to within their accuracy. In fact, the integrated band intensity calculated at 296 K using both line lists are, respectively, a factor 1.57 larger and 1.44 smaller than the observed value. Using results from a recent global analysis of data involving the four lowest vibrational states of ethane and measurements of pressure-broadening parameters, we generate a new set of line parameters which we show to provide a much more accurate description of the experimental spectrum of C2H6 in the 12 μm region. © 2007. The American Astronomical Society. All rights reserved.
BibTeX: @article{VanderAuwera2007a, author = {Vander Auwera, J. and Moazzen-Ahmadi, N. and Flaud, J.-M.}, title = {Toward an accurate database for the 12 μm region of the ethane spectrum}, journal = {Astrophysical Journal}, year = {2007}, volume = {662}, number = {1 I}, pages = {750 – 757}, note = {All Open Access, Bronze Open Access}, doi = {10.1086/515567} }
Voronin B, Naumenko O, Carleer M, Coheur P-F, Fally S, Jenouvrier A, Tolchenov R, Vandaele A and Tennyson J (2007), "HDO absorption spectrum above 11 500 cm-1: Assignment and dynamics", Journal of Molecular Spectroscopy. Vol. 244(1), pp. 87 – 101. [Abstract] [BibTeX] [DOI]
Abstract: Assignment of an HDO line list extracted from a recently measured H2O/HDO/D2O Fourier transform absorption spectrum recorded in the 11 600-23 000 cm-1 region by Bach et al. (M. Bach, S. Fally, P.-F. Coheur, M. Carleer, A. Jenouvrier, A.C. Vandaele, J. Mol. Spectrosc. 232 (2005) 341-350.) is presented. More than 94% of the 3256 lines are given quantum number assignments and ascribed to line absorption by HDO; most of the remaining lines are actually due to D2O. High accuracy variational predictions of line positions and intensities are used for the spectral assignment process. Assignments to the ν1 + 5ν3, 2ν2 + 5ν3, ν1 + ν2 + 3ν3 and ν1 + 6ν3 bands are presented for the first time. Comparisons are made with published ICLAS spectra covering the same spectral region and suggestions made for its recalibration. The results are used to illustrate the dynamical behaviour of highly excited vibrational states of HDO and to discuss previous vibrational assignments to high lying rotation-vibration states of this system. © 2007 Elsevier Inc. All rights reserved.
BibTeX: @article{Voronin2007, author = {Voronin, B.A. and Naumenko, O.V. and Carleer, M. and Coheur, P.-F. and Fally, S. and Jenouvrier, A. and Tolchenov, R.N. and Vandaele, A.C. and Tennyson, J.}, title = {HDO absorption spectrum above 11 500 cm-1: Assignment and dynamics}, journal = {Journal of Molecular Spectroscopy}, year = {2007}, volume = {244}, number = {1}, pages = {87 – 101}, doi = {10.1016/j.jms.2007.03.008} }
Auwera JV, Claveau C, Teffo J-L, Tashkun S and Perevalov V (2006), "Absolute line intensities of 13C16O2 in the 3090-3920 cm-1 region", Journal of Molecular Spectroscopy. Vol. 235(1), pp. 77 – 83. [Abstract] [BibTeX] [DOI]
Abstract: Absolute line intensities of 13C16O2 were retrieved from high-resolution Fourier transform spectra recorded in the region 3090-3920 cm-1. The uncertainty of the line intensity determination is estimated to be between 3 and 5% for the strong lines. The global fittings of the observed line intensities within the framework of the effective operators approach have been performed, reaching the experimental accuracy. A comparison of newly measured line intensities with those found in the HITRAN database is presented. © 2005 Elsevier Inc. All rights reserved.
BibTeX: @article{Auwera2006, author = {Auwera, J. Vander and Claveau, C. and Teffo, J.-L. and Tashkun, S.A. and Perevalov, V.I.}, title = {Absolute line intensities of 13C16O2 in the 3090-3920 cm-1 region}, journal = {Journal of Molecular Spectroscopy}, year = {2006}, volume = {235}, number = {1}, pages = {77 – 83}, doi = {10.1016/j.jms.2005.10.005} }
Baray J-L, Leveau J, Baldy S, Jouzel J, Keckhut P, Bergametti G, Ancellet G, Bencherif H, Cadet B, Carleer M, David C, De Mazière M, Faduilhe D, Godin Beekmann S, Goloub P, Goutail F, Metzger J, Morel B, Pommereau J, Porteneuve J, Portafaix T, Posny F, Robert L and Van Roozendael M (2006), "An instrumented station for the survey of ozone and climate change in the southern tropics", Journal of Environmental Monitoring. Vol. 8(10), pp. 1020 – 1028. [Abstract] [BibTeX] [DOI]
Abstract: The assessment of changes induced by human activities on Earth atmospheric composition and thus on global climate requires a long-term and regular survey of the stratospheric and tropospheric atmospheric layers. The objective of this paper is to describe the atmospheric observations performed continuously at Reunion Island (55.5°east, 20.8°south) for 15 years. The various instruments contributing to the systematic observations are described as well as the measured parameters, the accuracy and the database. The LiDAR systems give profiles of temperature, aerosols and ozone in the troposphere and stratosphere, probes give profiles of temperature, ozone and relative humidity, radiometers and spectrometers give stratospheric and tropospheric integrated columns of a variety of atmospheric trace gases. Data are included in international networks, and used for satellite validation. Moreover, some scientific activities for which this station offers exceptional opportunities are highlighted, especially air mass exchanges nearby dynamical barriers: (1) On the vertical scale through the tropical tropopause layer (stratosphere-troposphere exchange). (2) On the quasi-horizontal scale across the southern subtropical barrier separating the tropical stratospheric reservoir from mid- and high latitudes. © The Royal Society of Chemistry 2006.
BibTeX: @article{Baray2006, author = {Baray, J.-L. and Leveau, J. and Baldy, S. and Jouzel, J. and Keckhut, P. and Bergametti, G. and Ancellet, G. and Bencherif, H. and Cadet, B. and Carleer, M. and David, C. and De Mazière, M. and Faduilhe, D. and Godin Beekmann, S. and Goloub, P. and Goutail, F. and Metzger, J.M. and Morel, B. and Pommereau, J.P. and Porteneuve, J. and Portafaix, T. and Posny, F. and Robert, L. and Van Roozendael, M.}, title = {An instrumented station for the survey of ozone and climate change in the southern tropics}, journal = {Journal of Environmental Monitoring}, year = {2006}, volume = {8}, number = {10}, pages = {1020 – 1028}, note = {All Open Access, Green Open Access}, doi = {10.1039/b607762e} }
Cané E, Fusina L, Tamassia F, Fayt A, Herman M, Robert S and Auwera JV (2006), "The FT absorption spectrum of 13CH 12 CH: Rotational analysis of the vibrational states from 3800 to 6750cm -1", Molecular Physics. Vol. 104(4), pp. 515 – 526. [Abstract] [BibTeX] [DOI]
Abstract: Thirty four cold bands and 37 hot bands are reported from the high resolution FT absorption spectrum of 13 CH 12 CH, all leading to vibrational states located between 3800 and 6750cm -1 . Each band has been vibrationally assigned and rotationally analysed. The band centres and rotational constants are listed.
BibTeX: @article{Cane2006, author = {Cané, E. and Fusina, L. and Tamassia, F. and Fayt, A. and Herman, M. and Robert, S. and Auwera, J. Vander}, title = {The FT absorption spectrum of 13CH 12 CH: Rotational analysis of the vibrational states from 3800 to 6750cm -1}, journal = {Molecular Physics}, year = {2006}, volume = {104}, number = {4}, pages = {515 – 526}, doi = {10.1080/00268970500428991} }
Di Lonardo G, Fusina L, Tamassia F, Fayt A, Robert S, Vander Auwera J and Herman M (2006), "The FT absorption spectrum of 13CH12CH (II): Rotational analysis of the range 9500 to 10000 cm−1", Molecular Physics. Vol. 104(16-17), pp. 2617 – 2625. [Abstract] [BibTeX] [DOI]
Abstract: The infrared spectrum of 13CH12CH has been recorded in the 9500–10000 cm−1 wavenumber region by Fourier transform spectroscopy. Twelve Σ+–Σ+ and one ‘perturbation allowed’ Δ–Σ+ cold bands, and four Π–Π hot bands have been identified. All these bands have been rotationally analysed and vibrationally assigned. They mainly involve triple excitations of the CH stretching modes. The relative intensities have been measured. Local interaction patterns are identified and discussed. Line wavenumbers from the two strongest bands observed in the range are listed. © 2006 Taylor & Francis Group, LLC.
BibTeX: @article{DiLonardo2006, author = {Di Lonardo, G. and Fusina, L. and Tamassia, F. and Fayt, A. and Robert, S. and Vander Auwera, J. and Herman, M.}, title = {The FT absorption spectrum of 13CH12CH (II): Rotational analysis of the range 9500 to 10000 cm−1}, journal = {Molecular Physics}, year = {2006}, volume = {104}, number = {16-17}, pages = {2617 – 2625}, doi = {10.1080/00268970600688536} }
Lafferty W, Flaud J-M and Herman M (2006), "Resolved torsional splitting in the ν18 and ν19- bands of propene", Journal of Molecular Structure. Vol. 780-781(SPEC. ISS.), pp. 65 – 69. [Abstract] [BibTeX] [DOI]
Abstract: FT-jet spectra of propene were recorded at 0.005 cm-1 instrumental resolution around 950 cm-1. Thanks to the jet conditions, probably corresponding to Trot close to 80 K, the torsion degrees of freedom are efficiently cooled down and the fine structure of the ν18 and ν19 vibrational bands could be investigated. The bands are perturbed and approximate variation of the principal rotational constants are obtained, as well as band origins. The A/E torsional splitting appears totally unpredictable over the range of vibrational-torsional energy investigated. © 2005 Elsevier B.V. All rights reserved.
BibTeX: @article{Lafferty2006, author = {Lafferty, W.J. and Flaud, J.-M. and Herman, M.}, title = {Resolved torsional splitting in the ν18 and ν19- bands of propene}, journal = {Journal of Molecular Structure}, year = {2006}, volume = {780-781}, number = {SPEC. ISS.}, pages = {65 – 69}, doi = {10.1016/j.molstruc.2005.03.051} }
Le Roy RJ, Appadoo DR, Colin R and Bernath PF (2006), "On the X2Σ+, A2Π, and C2Σ+ states of BeH, BeD, and BeT", Journal of Molecular Spectroscopy. Vol. 236(2), pp. 178 – 188. [Abstract] [BibTeX] [DOI]
Abstract: New Fourier transform measurements for the A2Π - X2Σ+ system of BeH are combined with previously published A - X data for BeH, BeD, and BeT, with existing data for the C2Σ+ - X2Σ+ system, and with recent vibration-rotation data for BeH and BeD, and fitted using combined-isotopologue Dunham expansion and direct-potential-fit methods. This data set provides direct spectroscopic information spanning 95% of the ground X2Σ+ state potential well, and provides the most comprehensive spectroscopic description of this state reported to date. The analysis of this data set allows us to study the breakdown of the Born-Oppenheimer approximation for a metal hydride from the minimum of the potential well to near the dissociation limit. Improved molecular constants are also determined for the A2Π and C2Σ+ states. © 2006 Elsevier Inc. All rights reserved.
BibTeX: @article{LeRoy2006, author = {Le Roy, Robert J. and Appadoo, Dominique R.T. and Colin, Reginald and Bernath, Peter F.}, title = {On the X2Σ+, A2Π, and C2Σ+ states of BeH, BeD, and BeT}, journal = {Journal of Molecular Spectroscopy}, year = {2006}, volume = {236}, number = {2}, pages = {178 – 188}, doi = {10.1016/j.jms.2006.01.010} }
Liu C-P, Elliott NL, Western CM, Lee Y-P and Colin R (2006), "The B 3Σ- state of the SO radical", Journal of Molecular Spectroscopy. Vol. 238(2), pp. 213 – 223. [Abstract] [BibTeX] [DOI]
Abstract: Spectra of the B 3Σ-- X 3Σ- transition in SO above the first dissociation limit are recorded using degenerate four wave mixing. These spectra are combined with earlier work involving laser induced fluorescence, absorption spectra and Fourier transform emission spectra, to enable a rotational analysis and deperturbation of vibrational levels of the B state up to v′ = 16. Numerous perturbations were noted within the B 3Σ- state, and the origin of these is discussed. In a number of cases, these perturbations can be attributed to interactions with specific other electronic states of SO, such as A 3Π, C 3Π, d 1Π, and A″ 3Σ+. © 2006 Elsevier Inc. All rights reserved.
BibTeX: @article{Liu2006, author = {Liu, Ching-Ping and Elliott, Nicola L. and Western, Colin M. and Lee, Yuan-Pern and Colin, Reginald}, title = {The B 3Σ- state of the SO radical}, journal = {Journal of Molecular Spectroscopy}, year = {2006}, volume = {238}, number = {2}, pages = {213 – 223}, doi = {10.1016/j.jms.2006.05.005} }
Macko P and Herman M (2006), "Absolute line intensity with FT-ICLAS: 12C2H 2 near 12 800 cm-1", Chemical Physics Letters. Vol. 417(4-6), pp. 471 – 474. [Abstract] [BibTeX] [DOI]
Abstract: We have used a Fourier transform intracavity laser absorption spectrometer to measure the absolute intensity of lines in the ν1 + 3ν3 band of 12C2H2 at 12675 cm-1. Under optimal conditions the agreement is found to be within 5% of reference values measured by conventional Fourier transform spectroscopy [F. Herregodts et al., Mol. Phys., 101 (2003) 3427]. The absolute intensity of 21 weaker lines not experimentally investigated in the latter work, is listed. Various tests of the instrumental method are presented, also demonstrating its ability to determine pressure self-broadening coefficients. © 2005 Elsevier B.V. All rights reserved.
BibTeX: @article{Macko2006, author = {Macko, P. and Herman, M.}, title = {Absolute line intensity with FT-ICLAS: 12C2H 2 near 12 800 cm-1}, journal = {Chemical Physics Letters}, year = {2006}, volume = {417}, number = {4-6}, pages = {471 – 474}, doi = {10.1016/j.cplett.2005.10.065} }
Vander Auwera J and Fayt A (2006), "Absolute line intensities for carbonyl sulfide from 827 to 2939 cm -1", Journal of Molecular Structure. Vol. 780-781(SPEC. ISS.), pp. 134 – 141. [Abstract] [BibTeX] [DOI]
Abstract: Using a total of 18 unapodized high-resolution (MOPD=300 and 450 cm) Fourier transform absorption spectra of carbonyl sulfide (P×ℓ=14.3-60, 600 Pa×cm, T=296.0 K), we measured 1340 absolute line intensities in 8 bands (ν1+ν21-ν21,2ν20,2ν1,ν1+2ν20,4ν20,ν3, ν21+ν3-ν21,ν1+ν3) of the main isotopologue, located between 827 and 2939 cm-1. In addition, we measured 307 absolute line intensities in the ν3 fundamental band of 16O12C 34S and 16O13C32S, observed near 2061.45 and 2009.23 cm-1, respectively. The observed Herman-Wallis dependences are in most cases reproduced by the global model of OCS [E. Rbaihi, A. Belafhal, J. Vander Auwera, S. Naïm, and A. Fayt, J. Mol. Spectrosc., 191:32-44, 1998]. The pressure self-broadening parameter was also measured up to J=83. © 2005 Elsevier B.V. All rights reserved.
BibTeX: @article{VanderAuwera2006, author = {Vander Auwera, J. and Fayt, A.}, title = {Absolute line intensities for carbonyl sulfide from 827 to 2939 cm -1}, journal = {Journal of Molecular Structure}, year = {2006}, volume = {780-781}, number = {SPEC. ISS.}, pages = {134 – 141}, doi = {10.1016/j.molstruc.2005.04.052} }
Zobov NF, Shirin SV, Polyansky OL, Barber RJ, Tennyson J, Coheur P-F, Bernath PF, Carleer M and Colin R (2006), "Spectrum of hot water in the 2000-4750 cm-1 frequency range", Journal of Molecular Spectroscopy. Vol. 237(1), pp. 115 – 122. [Abstract] [BibTeX] [DOI]
Abstract: An emission spectrum recorded in an oxyacetylene torch [P.-F. Coheur, P.F. Bernath, M. Carleer, R. Colin, O.L. Polyansky, N.F. Zobov, S.V. Shirin, R.J. Barber, J. Tennyson, J. Chem. Phys. 122 (2005) 074307] is analyzed for the region covering stretching fundamentals and associated hot bands of water. Many lines could be assigned on the basis of previously determined energy levels. New assignments made with a new variational linelist allow a further 800 energy levels covering 15 vibrational states and rotations up to J = 32 to be assigned. A simultaneous re-analysis of previously reported sunspot absorption spectra leads to the assignment of 581 further lines in the L-band spectrum and 67 in the N-band spectrum. © 2006 Elsevier Inc. All rights reserved.
BibTeX: @article{Zobov2006, author = {Zobov, Nikolai F. and Shirin, Sergei V. and Polyansky, Oleg L. and Barber, Robert J. and Tennyson, Jonathan and Coheur, Pierre-François and Bernath, Peter F. and Carleer, Michel and Colin, Reginald}, title = {Spectrum of hot water in the 2000-4750 cm-1 frequency range}, journal = {Journal of Molecular Spectroscopy}, year = {2006}, volume = {237}, number = {1}, pages = {115 – 122}, doi = {10.1016/j.jms.2006.03.001} }
Bach M, Fally S, Coheur P-F, Carleer M, Jenouvrier A and Vandaele AC (2005), "Line parameters of HDO from high-resolution Fourier transform spectroscopy in the 11 500-23 000 cm-1 spectral region", Journal of Molecular Spectroscopy. Vol. 232(2), pp. 341 – 350. [Abstract] [BibTeX] [DOI]
Abstract: This work presents new measurements of HDO line parameters in the near-infrared and visible regions (11 500-23 000 cm-1). The measurements consist in high-resolution Fourier transform absorption spectra of H2O/HDO/D2O vapor mixtures, obtained using a long absorption path. Spectra with and without nitrogen as the buffer gas were recorded. Due to the simultaneous presence of the three isotopologues H 2O, D2O, and HDO, the H2O lines removal and the D2O lines identification were two necessary preliminary steps to derive the HDO line parameters. The D2O contribution was small and confined to the well-known 4ν1 + ν3 band. An extensive listing of HDO spectroscopic parameters was obtained, for the first time, by fitting some 3256 observed lines to Voigt line profiles. The list contains calibrated line positions, absorption cross-sections and, for many of the lines, N2-broadening coefficients, as well as N 2-induced frequency shifts. As a result of the low HDO vapor pressures, it was not possible to retrieve the self-broadening parameters. The list is available on the http://www.ulb.ac.be/cpm website. © 2005 Elsevier Inc. All rights reserved.
BibTeX: @article{Bach2005, author = {Bach, Mohamed and Fally, Sophie and Coheur, Pierre-François and Carleer, Michel and Jenouvrier, Alain and Vandaele, Ann Carine}, title = {Line parameters of HDO from high-resolution Fourier transform spectroscopy in the 11 500-23 000 cm-1 spectral region}, journal = {Journal of Molecular Spectroscopy}, year = {2005}, volume = {232}, number = {2}, pages = {341 – 350}, doi = {10.1016/j.jms.2005.04.018} }
Barret B, Hurtmans D, Carleer M, De Mazière M, Mahieu E and Coheur P-F (2005), "Line narrowing effect on the retrieval of HF and HCl vertical profiles from ground-based FTIR measurements", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 95(4), pp. 499 – 519. [Abstract] [BibTeX] [DOI]
Abstract: Collision-induced line narrowing, which has been discovered in the 1950s and investigated thoroughly in the laboratory since then, has yet never been taken into account in the spectroscopic remote sensing of the atmosphere. This work investigates the effect of collision-induced line narrowing onto the retrieval of HCl and HF vertical profiles from ground-based solar absorption FTIR measurements made at the NDSC station of the Jungfraujoch (46.5°N, 8°E and 3580 m above see level). The retrievals are performed with the Atmosphit software, recently developed at the Université Libre de Bruxelles. It is presented in this paper for the first time and is validated against the widely used SFIT2 software. The impact of the line narrowing onto the retrieval of HCl and HF vertical profiles is examined relying on careful information content and error budget analyses. We report that the effect is relatively weak for HCl but significant for HF. Confirmation of the need to take the line narrowing into account for the retrieval of vertical profiles from ground-based FTIR spectra is given by comparison with data from the HALOE space borne instrument, rather insensitive to this spectroscopic effect. © 2005 Elsevier Ltd. All rights reserved.
BibTeX: @article{Barret2005, author = {Barret, B. and Hurtmans, D. and Carleer, M.R. and De Mazière, M. and Mahieu, E. and Coheur, P.-F.}, title = {Line narrowing effect on the retrieval of HF and HCl vertical profiles from ground-based FTIR measurements}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2005}, volume = {95}, number = {4}, pages = {499 – 519}, doi = {10.1016/j.jqsrt.2004.12.005} }
Bernath P, McElroy C, Abrams M, Boone C, Butler M, Camy-Peyret C, Carleer M, Clerbaux C, Coheur P-F, Colin R, DeCola P, DeMazière M, Drummond J, Dufour D, Evans W, Fast H, Fussen D, Gilbert K, Jennings D, Llewellyn E, Lowe R, Mahieu E, McConnell J, McHugh M, McLeod S, Michaud R, Midwinter C, Nassar R, Nichitiu F, Nowlan C, Rinsland C, Rochon Y, Rowlands N, Semeniuk K, Simon P, Skelton R, Sloan J, Soucy M-A, Strong K, Tremblay P, Turnbull D, Walker K, Walkty I, Wardle D, Wehrle V, Zander R and Zou J (2005), "Atmospheric chemistry experiment (ACE): Mission overview", Geophysical Research Letters. Vol. 32(15) [Abstract] [BibTeX] [DOI]
Abstract: SCISAT-1, also known as the Atmospheric Chemistry Experiment (ACE), is a Canadian satellite mission for remote sensing of the Earth's atmosphere. It was launched into low Earth circular orbit (altitude 650 km, inclination 74°) on 12 Aug. 2003. The primary ACE instrument is a high spectral resolution (0.02 cm-1) Fourier Transform Spectrometer (FTS) operating from 2.2 to 13.3 μm (750-4400 cm-1). The satellite also features a dual spectrophotometer known as MAESTRO with wavelength coverage of 285-1030 nm and spectral resolution of 1-2 nm. A pair of filtered CMOS detector arrays records images of the Sun at 0.525 and 1.02 μm. Working primarily in solar occultation, the satellite provides altitude profile information (typically 10-100 km) for temperature, pressure, and the volume mixing ratios for several dozen molecules of atmospheric interest, as well as atmospheric extinction profiles over the latitudes 85°N to 85°S. This paper presents a mission overview and some of the first scientific results. Copyright 2005 by the American Geophysical Union.
BibTeX: @article{Bernath2005, author = {Bernath, P.F. and McElroy, C.T. and Abrams, M.C. and Boone, C.D. and Butler, M. and Camy-Peyret, C. and Carleer, M. and Clerbaux, C. and Coheur, P.-F. and Colin, R. and DeCola, P. and DeMazière, M. and Drummond, J.R. and Dufour, D. and Evans, W.F.J. and Fast, H. and Fussen, D. and Gilbert, K. and Jennings, D.E. and Llewellyn, E.J. and Lowe, R.P. and Mahieu, E. and McConnell, J.C. and McHugh, M. and McLeod, S.D. and Michaud, R. and Midwinter, C. and Nassar, R. and Nichitiu, F. and Nowlan, C. and Rinsland, C.P. and Rochon, Y.J. and Rowlands, N. and Semeniuk, K. and Simon, P. and Skelton, R. and Sloan, J.J. and Soucy, M.-A. and Strong, K. and Tremblay, P. and Turnbull, D. and Walker, K.A. and Walkty, I. and Wardle, D.A. and Wehrle, V. and Zander, R. and Zou, J.}, title = {Atmospheric chemistry experiment (ACE): Mission overview}, journal = {Geophysical Research Letters}, year = {2005}, volume = {32}, number = {15}, note = {All Open Access, Bronze Open Access, Green Open Access}, doi = {10.1029/2005GL022386} }
Clerbaux C, Coheur P-F, Hurtmans D, Barret B, Carleer M, Colin R, Semeniuk K, McConnell J, Boone C and Bernath P (2005), "Carbon monoxide distribution from the ACE-FTS solar occultation measurements", Geophysical Research Letters. Vol. 32(16), pp. 1 – 4. [Abstract] [BibTeX] [DOI]
Abstract: This paper presents a comprehensive analysis of the CO observations acquired during the first eight months (January to September 2004) of the ACE mission. We show that the ACE high-resolution Fourier transform spectrometer (ACE-FTS), which operates in the solar occultation geometry and covers a wide spectral interval in the infrared, provides useful measurements in both the CO 1-0 and 2-0 vibrational bands. Vertically-resolved CO concentration profiles are retrieved, extending from the mid-troposphere to the thermosphere (from about 5 to 110 km). We have analyzed the latitudinal variability of the measurements, from which various physical and chemical atmospheric processes are highlighted for further study. Copyright 2005 by the American Geophysical Union.
BibTeX: @article{Clerbaux2005, author = {Clerbaux, C. and Coheur, P.-F. and Hurtmans, D. and Barret, B. and Carleer, M. and Colin, R. and Semeniuk, K. and McConnell, J.C. and Boone, C. and Bernath, P.}, title = {Carbon monoxide distribution from the ACE-FTS solar occultation measurements}, journal = {Geophysical Research Letters}, year = {2005}, volume = {32}, number = {16}, pages = {1 – 4}, note = {All Open Access, Green Open Access}, doi = {10.1029/2005GL022394} }
Coheur P-F, Bernath PF, Carleer M, Colin R, Polyansky OL, Zobov NF, Shirin SV, Barber RJ and Tennyson J (2005), "A 3000K laboratory emission spectrum of water", Journal of Chemical Physics. Vol. 122(7) [Abstract] [BibTeX] [DOI]
Abstract: An emission spectrum of hot water with a temperature of about 3000 K is obtained using an oxy-acetylene torch. This spectrum contains a very large number of transitions. The spectrum, along with previous cooler laboratory emission spectra and an absorption spectrum recorded from a sunspot, is analyzed in the 500-2000 cm -1 region. Use of a calculated variational linelist for water allows significant progress to be made on assigning transitions involving highly excited vibrational and rotational states. In particular emission from rotationally excited states up to J=42 and vibrational levels with up to eight quanta of bending motion are assigned.
BibTeX: @article{Coheur2005, author = {Coheur, Pierre-François and Bernath, Peter F. and Carleer, Michel and Colin, Reginald and Polyansky, Oleg L. and Zobov, Nikolai F. and Shirin, Sergei V. and Barber, Robert J. and Tennyson, Jonathan}, title = {A 3000K laboratory emission spectrum of water}, journal = {Journal of Chemical Physics}, year = {2005}, volume = {122}, number = {7}, note = {All Open Access, Green Open Access}, doi = {10.1063/1.1847571} }
Depiesse C, Di Lonardo G, Fayt A, Fusina L, Hurtmans D, Robert S, Tamassia F, Vander Auwera J, Baldan A and Herman M (2005), "New combination bands in12C13CH2 around 0.83 μm recorded using FT-ICLAS", Journal of Molecular Spectroscopy. Vol. 229(1), pp. 137 – 139. [Abstract] [BibTeX] [DOI]
Abstract: Fourier-transform intracavity laser absorption spectroscopy allowed five 12C13CH2Σ+- Σ+ bands, all from the ground state, to be identified in the 0.83 μm range. Their rotational analysis was performed and rotational constants are provided. Three of these bands, with origins at 11616.9684(18), 11737.2356(14), and 11761.0322(23) cm-1, have never been reported before. Their upper states are assigned to V1V2V 3v4l4v5l5 = 1302 020, 130113-1, and 22011 1-1, respectively. © 2004 Elsevier Inc. All rights reserved.
BibTeX: @article{Depiesse2005, author = {Depiesse, C. and Di Lonardo, G. and Fayt, A. and Fusina, L. and Hurtmans, D. and Robert, S. and Tamassia, F. and Vander Auwera, J. and Baldan, A. and Herman, M.}, title = {New combination bands in12C13CH2 around 0.83 μm recorded using FT-ICLAS}, journal = {Journal of Molecular Spectroscopy}, year = {2005}, volume = {229}, number = {1}, pages = {137 – 139}, doi = {10.1016/j.jms.2004.08.006} }
Herman M, Didriche K, Rizopoulos A and Hurtmans D (2005), "FT-jet spectroscopy: Vibrational energy transfer in N2O", Chemical Physics Letters. Vol. 414(4-6), pp. 282 – 286. [Abstract] [BibTeX] [DOI]
Abstract: A set-up combining a high resolution Fourier transform interferometer and a quadrupole mass spectrometer with a supersonic jet expansion produced thanks to a large turbomolecular pumping unit is described. A rotational temperature close to 3 K is demonstrated. Vibration-vibration energy transfer in the expansion affecting the v2 = 1 state in N2O is monitored in the presence of various collision partners. The transfer from the v 2 = 1 state of N2O towards the quasi resonant, lower energy v2 = 1 state of OCS is demonstrated, in particular. © 2005 Elsevier B.V. All rights reserved.
BibTeX: @article{Herman2005, author = {Herman, M. and Didriche, K. and Rizopoulos, A. and Hurtmans, D.}, title = {FT-jet spectroscopy: Vibrational energy transfer in N2O}, journal = {Chemical Physics Letters}, year = {2005}, volume = {414}, number = {4-6}, pages = {282 – 286}, doi = {10.1016/j.cplett.2005.08.087} }
Jacquinet-Husson N, Scott N, Chédin A, Garceran K, Armante R, Chursin A, Barbe A, Birk M, Brown L, Camy-Peyret C, Claveau C, Clerbaux C, Coheur P, Dana V, Daumont L, Debacker-Barilly M, Flaud J, Goldman A, Hamdouni A, Hess M, Jacquemart D, Köpke P, Mandin J, Massie S, Mikhailenko S, Nemtchinov V, Nikitin A, Newnham D, Perrin A, Perevalov V, Régalia-Jarlot L, Rublev A, Schreier F, Schult I, Smith K, Tashkun S, Teffo J, Toth R, Tyuterev V, Vander Auwera J, Varanasi P and Wagner G (2005), "The 2003 edition of the GEISA/IASI spectroscopic database", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 95(4), pp. 429 – 467. [Abstract] [BibTeX] [DOI]
Abstract: The content of the current (2003) version, GEISA/IASI-03, of the computer-accessible spectroscopic database, GEISA/IASI, is described. This "system" or database is comprised of three independent spectroscopic archives, which are (a) a database of individual spectral line parameters on 14 molecules, H2O, CO2, O3, N2O, CO, CH4, O2, NO, SO2, NO2, HNO3, OCS, C2H2, N2, and the related 51 isotopomers and isotopologues, representing 702,550 entries, in the spectral range 599-3001 cm-1, (b) a database of spectral absorption cross-sections (6,572,329 entries related to six molecules, CFC-11, CFC-12, CFC-14, HCFC-22, N2O5, CCl4), and a catalogue of microphysical and optical properties (mainly, the refractive indices) of atmospheric aerosols. The modifications and improvements, which have been implemented since the earlier editions of this database, in terms of content and management, have been explained in detail. GEISA/IASI has been created with the specific purpose of assessing the capability of measurement by the IASI instrument within the designated goals of ISSWG in the frame of the CNES/EUMETSAT European Polar System preparation. All the archived data can be handled through a user-friendly associated management software, which is posted on the ARA/LMD group web site at http://ara.lmd.polyechnique.fr. © 2005 Elsevier Ltd. All rights reserved.
BibTeX: @article{JacquinetHusson2005, author = {Jacquinet-Husson, Nicole and Scott, N.A. and Chédin, A. and Garceran, K. and Armante, R. and Chursin, A.A. and Barbe, A. and Birk, M. and Brown, L.R. and Camy-Peyret, C. and Claveau, C. and Clerbaux, C. and Coheur, P.F. and Dana, V. and Daumont, L. and Debacker-Barilly, M.R. and Flaud, J.M. and Goldman, A. and Hamdouni, A. and Hess, M. and Jacquemart, D. and Köpke, P. and Mandin, J.Y. and Massie, S. and Mikhailenko, S. and Nemtchinov, V. and Nikitin, A. and Newnham, D. and Perrin, A. and Perevalov, V.I. and Régalia-Jarlot, L. and Rublev, A. and Schreier, F. and Schult, I. and Smith, K.M. and Tashkun, S.A. and Teffo, J.L. and Toth, R.A. and Tyuterev, Vl.G. and Vander Auwera, J. and Varanasi, P. and Wagner, G.}, title = {The 2003 edition of the GEISA/IASI spectroscopic database}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2005}, volume = {95}, number = {4}, pages = {429 – 467}, doi = {10.1016/j.jqsrt.2004.12.004} }
Robert S, Fayt A, Di Lonardo G, Fusina L, Tamassia F and Herman M (2005), "The vibrational energy pattern in acetylene VII: 12C 13CH 2 ", Journal of Chemical Physics. Vol. 123(17) [Abstract] [BibTeX] [DOI]
Abstract: In C12 C13 H2 129 vibrational term values up to 10 000 cm-1 are merged, about 60% of which are newly reported. They are fitted using an effective Hamiltonian with a standard deviation of 0.22 cm-1. The vibrational assignments and vibrational constants are listed and discussed. The energy pattern is found to be very similar to the one in C212 H2 with additional anharmonic resonances arising from the lack of ug character in the asymmetric isotopolog. © 2005 American Institute of Physics.
BibTeX: @article{Robert2005, author = {Robert, S. and Fayt, A. and Di Lonardo, G. and Fusina, L. and Tamassia, F. and Herman, M.}, title = {The vibrational energy pattern in acetylene VII: 12C 13CH 2 }, journal = {Journal of Chemical Physics}, year = {2005}, volume = {123}, number = {17}, doi = {10.1063/1.2056538} }
Rothman L, Jacquemart D, Barbe A, Benner DC, Birk M, Brown L, Carleer M, Chackerian Jr. C, Chance K, Coudert L, Dana V, Devi V, Flaud J-M, Gamache R, Goldman A, Hartmann J-M, Jucks K, Maki A, Mandin J-Y, Massie S, Orphal J, Perrin A, Rinsland C, Smith M, Tennyson J, Tolchenov R, Toth R, Vander Auwera J, Varanasi P and Wagner G (2005), "The HITRAN 2004 molecular spectroscopic database", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 96(2 SPEC. ISS.), pp. 139 – 204. [Abstract] [BibTeX] [DOI]
Abstract: This paper describes the status of the 2004 edition of the HITRAN molecular spectroscopic database. The HITRAN compilation consists of several components that serve as input for radiative transfer calculation codes: individual line parameters for the microwave through visible spectra of molecules in the gas phase; absorption cross-sections for molecules having dense spectral features, i.e., spectra in which the individual lines are unresolvable; individual line parameters and absorption cross-sections for bands in the ultra-violet; refractive indices of aerosols; tables and files of general properties associated with the database; and database management software. The line-by-line portion of the database contains spectroscopic parameters for 39 molecules including many of their isotopologues. The format of the section of the database on individual line parameters of HITRAN has undergone the most extensive enhancement in almost two decades. It now lists the Einstein A-coefficients, statistical weights of the upper and lower levels of the transitions, a better system for the representation of quantum identifications, and enhanced referencing and uncertainty codes. In addition, there is a provision for making corrections to the broadening of line transitions due to line mixing. © 2005 Elsevier Ltd. All rights reserved.
BibTeX: @article{Rothman2005, author = {Rothman, L.S. and Jacquemart, D. and Barbe, A. and Benner, D. Chris and Birk, M. and Brown, L.R. and Carleer, M.R. and Chackerian Jr., C. and Chance, K. and Coudert, L.H. and Dana, V. and Devi, V.M. and Flaud, J.-M. and Gamache, R.R. and Goldman, A. and Hartmann, J.-M. and Jucks, K.W. and Maki, A.G. and Mandin, J.-Y. and Massie, S.T. and Orphal, J. and Perrin, A. and Rinsland, C.P. and Smith, M.A.H. and Tennyson, J. and Tolchenov, R.N. and Toth, R.A. and Vander Auwera, J. and Varanasi, P. and Wagner, G.}, title = {The HITRAN 2004 molecular spectroscopic database}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2005}, volume = {96}, number = {2 SPEC. ISS.}, pages = {139 – 204}, doi = {10.1016/j.jqsrt.2004.10.008} }
Schäfer K, Comerón A, Slusser JR, Picard RH, Carleer MR and Sifakis N (2005), "Proceedings of SPIE - The International Society for Optical Engineering: Introduction", Proceedings of SPIE - The International Society for Optical Engineering. Vol. 5979, pp. xv. [BibTeX]
BibTeX: @conference{Schaefer2005, author = {Schäfer, Klaus and Comerón, Adolfo and Slusser, James R. and Picard, Richard H. and Carleer, Michel R. and Sifakis, Nicolaos}, title = {Proceedings of SPIE - The International Society for Optical Engineering: Introduction}, journal = {Proceedings of SPIE - The International Society for Optical Engineering}, year = {2005}, volume = {5979}, pages = {xv} }
Tolchenov RN, Naumenko O, Zobov NF, Shirin SV, Polyansky OL, Tennyson J, Carleer M, Coheur P-F, Fally S, Jenouvrier A and Vandaele AC (2005), "Water vapour line assignments in the 9250-26 000 cm-1 frequency range", Journal of Molecular Spectroscopy. Vol. 233(1), pp. 68 – 76. [Abstract] [BibTeX] [DOI]
Abstract: Line parameters for water vapour in natural abundance have recently been determined for the 9250-13 000 cm-1 region [M.-F. Mérienne, A. Jenouvrier, C. Hermans, A.C. Vandaele, M. Carleer, C. Clerbaux, P.-F. Coheur, R. Colin, S. Fally, M. Bach, J. Quant. Spectrosc. Radiat. Transfer 82 (2003) 99] and the 13 000-26 000 cm-1 region [P.-F. Coheur, S. Fally, M. Carleer, C. Clerbaux, R. Colin, A. Jenouvrier, M.-F. Mérienne, C. Hermans, A.C. Vandaele, J. Quant. Spectrosc. Radiat. Transfer 74 (2002) 493] using a high-resolution Fourier-transform spectrometer with a long-path absorption cell. These spectra are analysed using several techniques including variational line lists and assignments made. In total, over 15 000 lines were assigned to transitions involving more than 150 exited vibrational states of H216O. Twelve new vibrational band origins are determined and estimates for a further 16 are presented. © 2005 Elsevier Inc. All rights reserved.
BibTeX: @article{Tolchenov2005, author = {Tolchenov, Roman N. and Naumenko, Olga and Zobov, Nikolai F. and Shirin, Sergei V. and Polyansky, Oleg L. and Tennyson, Jonathan and Carleer, Michel and Coheur, Pierre-François and Fally, Sophie and Jenouvrier, Alain and Vandaele, Ann Carine}, title = {Water vapour line assignments in the 9250-26 000 cm-1 frequency range}, journal = {Journal of Molecular Spectroscopy}, year = {2005}, volume = {233}, number = {1}, pages = {68 – 76}, note = {All Open Access, Green Open Access}, doi = {10.1016/j.jms.2005.05.015} }
Vander Auwera J (2005), "Quantitative laboratory spectroscopy of atmospheric trace gases", NATO Security through Science Series C: Environmental Security. , pp. 123 – 137. [Abstract] [BibTeX]
Abstract: The analysis of spectra of the terrestrial atmosphere recorded using remote sensing techniques requires reference spectroscopic information, measured in the laboratory. This article describes laboratory measurements of reference absolute absorption intensities for atmospheric trace species using Fourier transform spectroscopy in the infrared spectral range. Emphasis is put on measurements of quantitative information for chemically unstable species. © 2006 Springer.
BibTeX: @article{VanderAuwera2005, author = {Vander Auwera, Jean}, title = {Quantitative laboratory spectroscopy of atmospheric trace gases}, journal = {NATO Security through Science Series C: Environmental Security}, year = {2005}, pages = {123 – 137} }
Zobov NF, Shirin SV, Polyansky OL, Tennyson J, Coheur P-F, Bernath PF, Carleer M and Colin R (2005), "Monodromy in the water molecule", Chemical Physics Letters. Vol. 414(1-3), pp. 193 – 197. [Abstract] [BibTeX] [DOI]
Abstract: The change in the energy level structure of a bent molecule as it starts to sample linear geometries has been discussed in terms of monodromy found in simple two-dimensional model problems. Infrared spectra of hot (T ∼ 3000 K) water are analysed for transitions involving states with high bending excitation which can sample linear HOH geometries. One hundred and thirty four new experimental energy levels are determined for bending states with 5 ≤ v 2≤9 including band origins for 7ν2, 8ν2 and 9ν2. Plots of those levels with J = K a show the characteristic rearrangement of energy levels predicted for a system displaying quantum monodromy. Quantum monodromy for water occurs about the ν2 = 7, J = 0 level. The barrier to linearity in H 216O is estimated to lie at 11 114 ± 5 cm -1. © 2005 Elsevier B.V. All rights reserved.
BibTeX: @article{Zobov2005, author = {Zobov, Nikolai F. and Shirin, Sergei V. and Polyansky, Oleg L. and Tennyson, Jonathan and Coheur, Pierre-François and Bernath, Peter F. and Carleer, Michel and Colin, Reginald}, title = {Monodromy in the water molecule}, journal = {Chemical Physics Letters}, year = {2005}, volume = {414}, number = {1-3}, pages = {193 – 197}, note = {All Open Access, Green Open Access}, doi = {10.1016/j.cplett.2005.08.028} }
Georges R, Freytes M, Hurtmans D, Kleiner I, Vander Auwera J and Herman M (2004), "Jet-cooled and room temperature FTIR spectra of the dimer of formic acid in the gas phase", Chemical Physics. Vol. 305(1-3), pp. 187 – 196. [Abstract] [BibTeX] [DOI]
Abstract: Room temperature absorption spectra of the gaseous (C2h) dimer of formic acid were recorded from the lowest energy fundamental, ν16, with origin at 69.2 cm-1, up to the CH overtone bands with Δv=4, with origin at 11,103 cm-1, using a high resolution Fourier transform interferometer. These spectra are complemented with liquid phase data in the NIR region. In addition, jet-cooled spectra were recorded over the range 1850-3750 cm-1. The origin of the many observed bands is listed, together with relative intensities for those recorded under jet-cooled conditions. Systematic problems encountered with vibrational assignments for bands other than fundamentals are highlighted and, as a rule, left unsolved except for the bands at 167.26 and 2586.34 cm-1 tentatively assigned to ν15+ν16-ν16 and ν5+ν22 or ν6+ν21, respectively. For the first, FIR band the assignment is supported by partly unravelling the hot band pattern around ν15 at 168.47 cm -1. The jet-cooled rotational contour of the second, MIR band was simulated, allowing the rotational temperature in the jet to be estimated to 35 K. © 2004 Elsevier B.V. All rights reserved.
BibTeX: @article{Georges2004, author = {Georges, R. and Freytes, M. and Hurtmans, D. and Kleiner, I. and Vander Auwera, J. and Herman, M.}, title = {Jet-cooled and room temperature FTIR spectra of the dimer of formic acid in the gas phase}, journal = {Chemical Physics}, year = {2004}, volume = {305}, number = {1-3}, pages = {187 – 196}, doi = {10.1016/j.chemphys.2004.06.027} }
Herman M, Depiesse C, Di Lonardo G, Fayt A, Fusina L, Hurtmans D, Kassi S, Mollabashi M and Vander Auwera J (2004), "The vibration-rotation spectrum of 12C2HD: New overtone bands and global vibrational analysis", Journal of Molecular Spectroscopy. Vol. 228(2 SPEC. ISS.), pp. 499 – 510. [Abstract] [BibTeX] [DOI]
Abstract: Two new bands, 2ν1+ν2+ν 3+2ν5 and 5ν3 with origin at 12220.692 and 12496.158cm-1, respectively, were identified on new FT-ICLAS spectra of 12C2HD and rotationally analyzed. The rotational analysis of two known bands, with origin at 12038.538 and 12234.872cm-1 was extended. Another band, 2ν 1+2ν5 with origin at 7843.6622cm-1, was identified for the first time and rotationally analyzed, from a high pressure conventional FT spectrum. Some 115 known vibrational state energies in the molecule, extending up to the visible range, were used to produce updated vibrational constants. Both a straightforward Dunham model and a global model accounting for a single anharmonic resonance, K1/255, were used. The results are discussed. © 2004 Elsevier Inc. All rights reserved.
BibTeX: @article{Herman2004, author = {Herman, M. and Depiesse, C. and Di Lonardo, G. and Fayt, A. and Fusina, L. and Hurtmans, D. and Kassi, S. and Mollabashi, M. and Vander Auwera, J.}, title = {The vibration-rotation spectrum of 12C2HD: New overtone bands and global vibrational analysis}, journal = {Journal of Molecular Spectroscopy}, year = {2004}, volume = {228}, number = {2 SPEC. ISS.}, pages = {499 – 510}, doi = {10.1016/j.jms.2004.05.005} }
Schäfer K, Comerón A, Picard RH, Carleer MR and Sifakis NI (2004), "Proceedings of SPIE - The International Society for Optical Engineering: Introduction", Proceedings of SPIE - The International Society for Optical Engineering. Vol. 5571, pp. xi. [BibTeX]
BibTeX: @conference{Schaefer2004a, author = {Schäfer, Klaus and Comerón, Adolfo and Picard, Richard H. and Carleer, Michel R. and Sifakis, Nicolaos I.}, title = {Proceedings of SPIE - The International Society for Optical Engineering: Introduction}, journal = {Proceedings of SPIE - The International Society for Optical Engineering}, year = {2004}, volume = {5571}, pages = {xi} }
Schäfer KP, Comerón A, Picard RH and Carleer MR (2004), "Proceeding of SPIE - The International Society for Optical Engineering: Introduction", Proceedings of SPIE - The International Society for Optical Engineering. Vol. 5235, pp. xiii. [BibTeX]
BibTeX: @conference{Schaefer2004, author = {Schäfer, Klaus P. and Comerón, Adolfo and Picard, Richard H. and Carleer, Michel R.}, title = {Proceeding of SPIE - The International Society for Optical Engineering: Introduction}, journal = {Proceedings of SPIE - The International Society for Optical Engineering}, year = {2004}, volume = {5235}, pages = {xiii} }
Coheur P, Bach M, Carleer M, Clerbaux C, Colin R, Hurtmans D, Barret B, Hermans C, Neefs E, De Mazière M, Metzger J and Leveau J (2003), "Ground-based solar absorption FTIR Spectroscopy at the Reunion Island", Optics InfoBase Conference Papers. [Abstract] [BibTeX]
Abstract: This paper gives preliminary results of FTS atmospheric measurements at the Reunion Island. A special emphasis is given to the retrievals of CH4, CO, O3, N2O, HCl, HF and HNO3 © 2003 OSA/FTS.
BibTeX: @conference{Coheur2003, author = {Coheur, P. and Bach, M. and Carleer, M. and Clerbaux, C. and Colin, R. and Hurtmans, D. and Barret, B. and Hermans, C. and Neefs, E. and De Mazière, M. and Metzger, J. and Leveau, J.}, title = {Ground-based solar absorption FTIR Spectroscopy at the Reunion Island}, journal = {Optics InfoBase Conference Papers}, year = {2003} }
Coheur P, Clerbaux C and Colin R (2003), "Spectroscopic measurements of halocarbons and hydrohalocarbons by satellite-borne remote sensors", Journal of Geophysical Research: Atmospheres. Vol. 108(4), pp. 1–1 – 1–14. [Abstract] [BibTeX] [DOI]
Abstract: Infrared spectra recorded by the Atmospheric Trace Molecule Spectroscopy Experiment (ATMOS) and the Interferometric Monitor for Greenhouse Gases (IMG) remote sensors have been analyzed by means of line-by-line radiative transfer calculations in order to evaluate the possibilities offered by solar occultation and by nadir instruments to monitor the cholorofluorocarbons (CFCs) and their substitutes. The reliability of the existing spectroscopic parameters has been examined, and it was found that only laboratory parameters measured at high resolution reproduce the satellite observations well. It is shown that solar occultation spectra can give information regarding the atmospheric abundance of CFC-113, in addition to the usual retrievals of CFC-11, CFC-12 and HCFC-22. Also, relying on existing emission scenarios, it is foreseen that future solar occultation experiments, such as the Atmospheric Chemistry Experiment (ACE), will be able to detect HCFC-142b and HFC-134a, from the year 2005 onward and at low tangent heights. As for the nadir-looking missions, it is found that CFC-11, CFC-12 and HCFC-22 can be retrieved from IMG spectra, provided that numerous measurements are averaged over space or time, thereby mitigating the usefulness of such measurements for determining surface sources. The improved geometrical scanning performances of the future nadir-looking Infrared Atmospheric Sounding Interferometer (IASI) and the Tropospheric Emission Spectrometer (TES), however, are shown to be more promising in this respect.
BibTeX: @article{Coheur2003b, author = {Coheur, P.F. and Clerbaux, C. and Colin, R.}, title = {Spectroscopic measurements of halocarbons and hydrohalocarbons by satellite-borne remote sensors}, journal = {Journal of Geophysical Research: Atmospheres}, year = {2003}, volume = {108}, number = {4}, pages = {1–1 – 1–14}, doi = {10.1029/2002jd002649} }
Coheur P, Liévin J, Colin R and Razbirin B (2003), "Electronic and photophysical properties of C60Cl24", Journal of Chemical Physics. Vol. 118(2), pp. 550 – 556. [Abstract] [BibTeX] [DOI]
Abstract: The geometry, ground-state, and optical properties of three isomers of C60Cl24, displaying Th or D2h symmetries were analyzed by means of semiempirical quantum-chemical calculations. Among these, the Th isomer was found to be the preferred thermodynamic product. The results bring some new information on the structure of halogenated fullerenes, which in turn were essential to determine the mechanism of halogen addition onto the carbon cages. Furthermore, the present analysis reinforces the usefulness of the semiempirical calculations of absorption spectra for the determination of the structural and the optical properties of fullerene derivatives.
BibTeX: @article{Coheur2003c, author = {Coheur, P.F. and Liévin, J. and Colin, R. and Razbirin, B.}, title = {Electronic and photophysical properties of C60Cl24}, journal = {Journal of Chemical Physics}, year = {2003}, volume = {118}, number = {2}, pages = {550 – 556}, doi = {10.1063/1.1525807} }
Coheur P-F, Clerbaux C, Carleer M, Fally S, Hurtmans D, Colin R, Hermans C, Vandaele AC, Barret B, De Mazière M and De Backer H (2003), "Retrieval of atmospheric water vapor columns from FT visible solar absorption spectra and evaluation of spectroscopic databases", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 82(1-4), pp. 133 – 150. [Abstract] [BibTeX] [DOI]
Abstract: The absorption of solar light by atmospheric water vapor in the visible spectral region is analyzed by means of ground-based absorption Fourier transform spectroscopy, performed at high resolution in Brussels during summer 2001. Several microwindows between 14,000 and 18,000 cm-1, in which water vapor lines are well isolated from solar lines and other atmospheric trace gases absorptions, are examined. They are demonstrated to be adequate for the retrieval of the total water vapor column. Based on the retrievals, a detailed analysis of the water vapor line parameters published in the HITRAN database and recently reinvestigated by different groups is performed. The analysis focuses on the one hand on the comparison of the retrieved water vapor columns with in situ measurements, performed at the same time as the spectroscopic measurements and at the same location, and on the other hand on the quality of the spectral fits. It is shown that the discrepancies between the line lists affect significantly the results. In particular it is shown that the weaker lines, not measured in earlier laboratory experiments, do contribute at large zenith angles and need to be taken into account in order to better simulate the atmospheric spectra. The importance of the pressure broadening parameters is also highlighted. © 2003 Elsevier Ltd. All rights reserved.
BibTeX: @article{Coheur2003a, author = {Coheur, Pierre-François and Clerbaux, Cathy and Carleer, Michel and Fally, Sophie and Hurtmans, Daniel and Colin, Réginald and Hermans, Christian and Vandaele, Ann Carine and Barret, Brice and De Mazière, Martine and De Backer, Hugo}, title = {Retrieval of atmospheric water vapor columns from FT visible solar absorption spectra and evaluation of spectroscopic databases}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2003}, volume = {82}, number = {1-4}, pages = {133 – 150}, note = {All Open Access, Green Open Access}, doi = {10.1016/S0022-4073(03)00150-X} }
Fally S, Coheur P-F, Carleer M, Clerbaux C, Colin R, Jenouvrier A, Mérienne M-F, Hermans C and Vandaele AC (2003), "Water vapor line broadening and shifting by air in the 26,000-13,000 cm-1 region", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 82(1-4), pp. 119 – 131. [Abstract] [BibTeX] [DOI]
Abstract: Considering the unique role that water in its vapor phase plays in atmospheric physical and chemical processes, there is a need for accurate spectroscopic parameters for this molecule. Long-pathlength Fourier transform spectra of water vapor with synthetic air as the perturbing gas were recorded and analyzed in the 26,000-13,000 cm-1 spectral region. New measurements of air-broadening and air-shifting parameters, with associated uncertainties are presented for about 5000 lines. These data complement our existing database, providing a homogeneous and extensive dataset extending from 26,000 to 9250 cm-1. Comparisons with the two most frequently used HITRAN and ESA databases as well as with other literature data available are made. Agreements and discrepancies are underlined and briefly discussed. © 2003 Elsevier Ltd. All rights reserved.
BibTeX: @article{Fally2003, author = {Fally, Sophie and Coheur, Pierre-François and Carleer, Michel and Clerbaux, Cathy and Colin, Réginald and Jenouvrier, Alain and Mérienne, Marie-France and Hermans, Christian and Vandaele, Ann Carine}, title = {Water vapor line broadening and shifting by air in the 26,000-13,000 cm-1 region}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2003}, volume = {82}, number = {1-4}, pages = {119 – 131}, doi = {10.1016/S0022-4073(03)00149-3} }
Herman M, Campargue A, El Idrissi M and Vander Auwera J (2003), "Vibrational spectroscopic database on acetylene, X̃ 1∑g+ (12C2H2, 12C2D2, and 13C2H2)", Journal of Physical and Chemical Reference Data. Vol. 32(3), pp. 921 – 929. [Abstract] [BibTeX] [DOI]
Abstract: Information on the vibrational energy states in acetylene (12C2H2, 12C2D2, and 13C2H2) is gathered: spectroscopic constants (vibrational frequencies and anharmonicities, vibration-rotation interaction parameters), observed vibrational energy states and complete sets of predicted vibrational energies and predicted principal rotational constants Bv for states of 12C2H2, 12C2D2, and 13C2H2 up to 15000, 10000, and 12000 cm-1, respectively. Statistical parameters (partition functions and integrated number of states) deduced from these predicted spectroscopic data are provided for the three isotopomers. The equilibrium geometrical structure is determined to be re(CH) =106.138(35) pm and re(CC)=120.292(13) pm from constants available for 12C2H2, 12C2D2, 13C2H2, and 12C2HD. © 2003 American Institute of Physics.
BibTeX: @article{Herman2003, author = {Herman, M. and Campargue, A. and El Idrissi, M.I. and Vander Auwera, J.}, title = {Vibrational spectroscopic database on acetylene, X̃ 1∑g+ (12C2H2, 12C2D2, and 13C2H2)}, journal = {Journal of Physical and Chemical Reference Data}, year = {2003}, volume = {32}, number = {3}, pages = {921 – 929}, doi = {10.1063/1.1531651} }
Herregodts F, Kerrinckx E, Huet T and Auwera J (2003), "Absolute line intensities in the ν1 + 3ν3 band of 12C2H2 by laser photoacoustic spectroscopy and Fourier transform spectroscopy", Molecular Physics. Vol. 101(23-24), pp. 3427 – 3438. [Abstract] [BibTeX] [DOI]
Abstract: Line intensities and self-broadening coefficients in the ν1 + 3ν3 band of 12C2H2 near 0.8 μm at room temperature were measured by means of both laser photoacoustic and Fourier transform spectroscopy. An experimental protocol has been developed to obtain absolute intensities from the photoacoustic measurements. Namely, the spectrometer was calibrated using water vapour line intensities available in Hitran 1996 [L. S. Rothman et al. (1998) J. quant. Spectrosc. Radiat. Transfer, 60, 665–710]. These photoacoustic line intensities were found to be on average 5% higher than corresponding measurements performed using Fourier transform spectroscopy, the accuracy of the latter being estimated to better than 4%. The accuracy of the photoacoustic intensities is discussed. Previous results from the literature [F. Herregodts, D. Hurtmans, J. Vander Auwera, and M. Herman (1999) J. chem. Phys., 111, 7954—7960] are revised. © 2003 Taylor & Francis Group, LLC.
BibTeX: @article{Herregodts2003, author = {Herregodts, F. and Kerrinckx, E. and Huet, T.R. and Auwera, J.V.}, title = {Absolute line intensities in the ν1 + 3ν3 band of 12C2H2 by laser photoacoustic spectroscopy and Fourier transform spectroscopy}, journal = {Molecular Physics}, year = {2003}, volume = {101}, number = {23-24}, pages = {3427 – 3438}, doi = {10.1080/00268970310001632426} }
Idrissi M, Zhilinskii B, Gaspard P and Herman M (2003), "The integrated number of vibrational states in acetylene (12C2H2, 13C2H2, 12C2D2)", Molecular Physics. Vol. 101(4-5), pp. 595 – 601. [Abstract] [BibTeX] [DOI]
Abstract: A calculated exhaustive set of vibrational state energies in 12C2H2, 13C2H2 and 12C2D2 has been used to analyse the evolution of the integrated number of states with increasing vibrational energy N(E) up to 15000 cm−1, 12000cm−1 and 10000 cm−1 in each isotopomer, respectively. The regular contribution to N(E) was modelled analytically and numerical parameters were fitted. The other expected contribution to N(E), which is of oscillatory nature, was quantified and is discussed using energyand time-dependent theories. Related periods of oscillation and temporal recurrences are interpreted consistently in terms of the constant of the motion Nr = 5v2 + 3v2 + 5v3 + v4 + v5 and of an average vibrational quantum. More pragmatically, the vibrational dynamics appear to be dominated by the bending vibrations, i.e., by the slowest oscillators. © 2003 Taylor & Francis Group, LLC.
BibTeX: @article{Idrissi2003, author = {Idrissi, M.I.E. and Zhilinskii, B. and Gaspard, P. and Herman, M.}, title = {The integrated number of vibrational states in acetylene (12C2H2, 13C2H2, 12C2D2)}, journal = {Molecular Physics}, year = {2003}, volume = {101}, number = {4-5}, pages = {595 – 601}, doi = {10.1080/0026897021000024324} }
Jacquemart D, Mandin J-Y, Dana V, Claveau C, Vander Auwera J, Herman M, Rothman L, Régalia-Jarlot L and Barbe A (2003), "The IR acetylene spectrum in HITRAN: Update and new results", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 82(1-4), pp. 363 – 382. [Abstract] [BibTeX] [DOI]
Abstract: The 2000 HITRAN edition, with the updates of 2001, contains improved and new data on the acetylene molecule. The main changes concern the 13.6- and 7.5-μm spectral regions (improved line intensities), and the 5-μm region (previously absent from the database). These changes are reviewed, and the key problem of the validation of line intensities is dealt with. The status of the currently available line parameters is critically examined, and recommendations for future improvements are given. © 2003 Elsevier Ltd. All rights reserved.
BibTeX: @article{Jacquemart2003, author = {Jacquemart, D. and Mandin, J.-Y. and Dana, V. and Claveau, C. and Vander Auwera, J. and Herman, M. and Rothman, L.S. and Régalia-Jarlot, L. and Barbe, A.}, title = {The IR acetylene spectrum in HITRAN: Update and new results}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2003}, volume = {82}, number = {1-4}, pages = {363 – 382}, doi = {10.1016/S0022-4073(03)00163-8} }
Kassi S, Depiesse C, Herman M and Hurtmans D (2003), "Fourier transform-intracavity laser absorption spectroscopy: Sampling the overtone spectrum of 12C2HD", Molecular Physics. Vol. 101(8), pp. 1155 – 1163. [Abstract] [BibTeX] [DOI]
Abstract: A newly home-built Ti:sapphire laser resonator was used to record portions of the FT-ICLAS overtone absorption spectrum of 12C2HD between 12 800 and 14 200 cm-1. The experimental set-up is presented and the recording procedure is detailed. The spectral data are illustrated with the help of five selected bands, four of them previously not reported and none previously rotationally analysed in the literature. These bands, with ṽ0 = 13 360.003(3), 13 246.266(9), 13 234.135(7), 12 938.982(5) and 13 215.45 cm-1, are assigned to 3v1 + 2v2, 2v1 + 2v2 + v4 + 4v5, 4v1 + v4, 3v2 + 3v3 and, tentatively, 4v1 + 2v4 - v4, respectively. The results of the rotational analysis of the first four mentioned bands is presented.
BibTeX: @article{Kassi2003, author = {Kassi, S. and Depiesse, C. and Herman, M. and Hurtmans, D.}, title = {Fourier transform-intracavity laser absorption spectroscopy: Sampling the overtone spectrum of 12C2HD}, journal = {Molecular Physics}, year = {2003}, volume = {101}, number = {8}, pages = {1155 – 1163}, doi = {10.1080/0026897031000114765} }
Mérienne M-F, Jenouvrier A, Hermans C, Vandaele AC, Carleer M, Clerbaux C, Coheur P-F, Colin R, Fally S and Bach M (2003), "Water vapor line parameters in the 13 000 9250 cm-1 region", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 82(1-4), pp. 99 – 117. [Abstract] [BibTeX] [DOI]
Abstract: Line parameters of water vapor have been obtained in the 13 000-9250 cm-1 spectral region. The measurements were performed with a high resolution Fourier transform spectrometer coupled to long-path multiple reflection cells. Emphasis was put on the determination of accurate parameters for the weak lines, most of which have not been previously reported in the literature. A total of 7061 lines have been studied. Their positions and intensities have been determined, and for many of analyzed lines, self- and air-broadening coefficients, as well as pressure-induced shifts were obtained. A preliminary analysis of the dependence of the broadenings and shifts, with vibrational and rotational quantum numbers is given. The discussion is focused on the comparison between our measured parameters and those listed in the HITRAN database. A very good agreement is reported for the positions and intensities. It is suggested that the construction of a comprehensive and complete dataset for water vapor in this spectral region requires the merging of independent measurements, and of calculated values of broadenings and shifts for weak and blended lines. © 2003 Elsevier Ltd. All rights reserved.
BibTeX: @article{Merienne2003, author = {Mérienne, Marie-France and Jenouvrier, Alain and Hermans, Christian and Vandaele, Ann Carine and Carleer, Michel and Clerbaux, Cathy and Coheur, Pierre-François and Colin, Réginald and Fally, Sophie and Bach, Mohamed}, title = {Water vapor line parameters in the 13 000 9250 cm-1 region}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2003}, volume = {82}, number = {1-4}, pages = {99 – 117}, doi = {10.1016/S0022-4073(03)00148-1} }
Panchenko YN, Auwera JV, Moussaoui Y and De Maré GR (2003), "Predictive Abilities of Scaled Quantum Mechanical Molecular Force Fields: Application to 1,3-Butadiene", Structural Chemistry. Vol. 14(4), pp. 337 – 348. [Abstract] [BibTeX] [DOI]
Abstract: The positions of some IR bands of the s-trans-1,3-butadiene-h6 and -1,1,2-d3 isotopomers in the gas phase have been measured using a Brucker IFS 120 HR spectrometer with a resolution of 2 cm-1. The structural parameters of the s-trans- and s-gauche-1,3-butadiene conformers were optimized completely at the MP2/6-31G* theoretical level and their MP2/6-31G//MP2/6-31G quantum mechanical force fields (QMFFs) were calculated. Using only the experimental vibrational frequencies of s-trans-1,3-butadiene-h6, the QMFF of the s-trans conformer was corrected by Pulay's scaling method (eight scale factors were involved). The scaled QMFF was used to calculate the mean vibrational amplitudes and the Coriolis coupling constants of s-trans-1,3-butadiene-h6 and the vibrational frequencies of 12 of its deuterated isotopomers. The set of scale factors obtained for correction of the s-trans QMFF was transferred to the QMFF of the s-gauche conformer. Its theoretical vibrational spectrum and those of some deuterated and C13 isotopomers were calculated. The ability of this scaling approach (transferring of scale factors) to predict the vibrational frequencies of rotational conformers and their isotopomers, as well as other molecular characteristics, and to permit detection of perturbations of the experimental bands are discussed.
BibTeX: @article{Panchenko2003, author = {Panchenko, Yurii N. and Auwera, Jean Vander and Moussaoui, Yahia and De Maré, George R.}, title = {Predictive Abilities of Scaled Quantum Mechanical Molecular Force Fields: Application to 1,3-Butadiene}, journal = {Structural Chemistry}, year = {2003}, volume = {14}, number = {4}, pages = {337 – 348}, doi = {10.1023/A:1024445810013} }
Rothman L, Barbe A, Benner DC, Brown L, Camy-Peyret C, Carleer M, Chance K, Clerbaux C, Dana V, Devi V, Fayt A, Flaud J-M, Gamache R, Goldman A, Jacquemart D, Jucks K, Lafferty W, Mandin J-Y, Massie S, Nemtchinov V, Newnham D, Perrin A, Rinsland C, Schroeder J, Smith K, Smith M, Tang K, Toth R, Vander Auwera J, Varanasi P and Yoshino K (2003), "The HITRAN molecular spectroscopic database: Edition of 2000 including updates through 2001", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 82(1-4), pp. 5 – 44. [Abstract] [BibTeX] [DOI]
Abstract: This paper describes the status circa 2001, of the HITRAN compilation that comprises the public edition available through 2001. The HITRAN compilation consists of several components useful for radiative transfer calculation codes: high-resolution spectroscopic parameters of molecules in the gas phase, absorption cross-sections for molecules with very dense spectral features, aerosol refractive indices, ultraviolet line-by-line parameters and absorption cross-sections, and associated database management software. The line-by-line portion of the database contains spectroscopic parameters for 38 molecules and their isotopologues and isotopomers suitable for calculating atmospheric transmission and radiance properties. Many more molecular species are presented in the infrared cross-section data than in the previous edition, especially the chlorofluorocarbons and their replacement gases. There is now sufficient representation so that quasi-quantitative simulations can be obtained with the standard radiance codes. In addition to the description and justification of new or modified data that have been incorporated since the last edition of HITRAN (1996), future modifications are indicated for cases considered to have a significant impact on remote-sensing experiments. © 2003 Elsevier Ltd. All rights reserved.
BibTeX: @article{Rothman2003, author = {Rothman, L.S. and Barbe, A. and Benner, D. Chris and Brown, L.R. and Camy-Peyret, C. and Carleer, M.R. and Chance, K. and Clerbaux, C. and Dana, V. and Devi, V.M. and Fayt, A. and Flaud, J.-M. and Gamache, R.R. and Goldman, A. and Jacquemart, D. and Jucks, K.W. and Lafferty, W.J. and Mandin, J.-Y. and Massie, S.T. and Nemtchinov, V. and Newnham, D.A. and Perrin, A. and Rinsland, C.P. and Schroeder, J. and Smith, K.M. and Smith, M.A.H. and Tang, K. and Toth, R.A. and Vander Auwera, J. and Varanasi, P. and Yoshino, K.}, title = {The HITRAN molecular spectroscopic database: Edition of 2000 including updates through 2001}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2003}, volume = {82}, number = {1-4}, pages = {5 – 44}, doi = {10.1016/S0022-4073(03)00146-8} }
Shayesteh A, Tereszchuk K, Bernath P and Colin R (2003), "Fourier transform infrared emission spectra of BeH/BeD and BeH2/BeD2", Optics InfoBase Conference Papers. [Abstract] [BibTeX]
Abstract: High resolution infrared emission spectra of BeH/BeD and BeH2/BeD2 have been recorded with a Fourier transform spectrometer. Some vibrational bands of BeH/BeD and several bands of BeH2/BeD2 were rotationally analyzed, and the equilibrium structures were determined. © 2003 OSA/FTS.
BibTeX: @conference{Shayesteh2003, author = {Shayesteh, A. and Tereszchuk, K. and Bernath, P. and Colin, R.}, title = {Fourier transform infrared emission spectra of BeH/BeD and BeH2/BeD2}, journal = {Optics InfoBase Conference Papers}, year = {2003} }
Shayesteh A, Tereszchuk K, Bernath P and Colin R (2003), "Infrared emission spectra of BeH and BeD", Journal of Chemical Physics. Vol. 118(3), pp. 1158 – 1161. [Abstract] [BibTeX] [DOI]
Abstract: The high resolution infrared emission spectra of BeH and BeD were recorded with a Bruker IFS 120 HR Fourier transform spectrometer. Thus, a new emission source with an electrical discharge inside a high temperature furnace was used to make the molecules. In the overview spectrum recorded with the InSb detector, it was found that the strongest emission lines were the R branch lines of the BeH v=1→0 band.
BibTeX: @article{Shayesteh2003b, author = {Shayesteh, A. and Tereszchuk, K. and Bernath, P.F. and Colin, R.}, title = {Infrared emission spectra of BeH and BeD}, journal = {Journal of Chemical Physics}, year = {2003}, volume = {118}, number = {3}, pages = {1158 – 1161}, doi = {10.1063/1.1528606} }
Shayesteh A, Tereszchuk K, Bernath P and Colin R (2003), "Infrared emission spectra of BeH2 and BeD2", Journal of Chemical Physics. Vol. 118(8), pp. 3622 – 3627. [Abstract] [BibTeX] [DOI]
Abstract: Fourier transform spectrometer was used to record high resolution infrared spectra of beryllium dihydride (BeH2) and dideuteride. The BeH2 spectrum was recorded in the 1800-2900 cm-1 spectral region at an instrumental resolution of 0.03 cm-1 using a CaF2 beamsplitter. The equilibrium rotational constant of BeH2 was found to be 4.75366(2) cm-1.
BibTeX: @article{Shayesteh2003a, author = {Shayesteh, A. and Tereszchuk, K. and Bernath, P.F. and Colin, R.}, title = {Infrared emission spectra of BeH2 and BeD2}, journal = {Journal of Chemical Physics}, year = {2003}, volume = {118}, number = {8}, pages = {3622 – 3627}, doi = {10.1063/1.1539850} }
Vandaele A, Hermans C, Fally S, Carleer M, Mérienne M-F, Jenouvrier A, Coquart B and Colin R (2003), "Absorption cross-sections of NO2: Simulation of temperature and pressure effects", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 76(3-4), pp. 373 – 391. [Abstract] [BibTeX] [DOI]
Abstract: The measurements of the NO2 absorption cross sections by several authors have been considered in order to derive its temperature and pressure dependences in the 13 200-42 000 cm-1 spectral range. The temperature dependence is assumed to be linear in the temperature range investigated (217.0-298.5 K), whereas the influence of the total pressure is expressed as a temperature-dependent broadening coefficient. From measurements performed with mixtures of NO2 in air and in N2, values of γ0air (296 K) and γ0N2 (296 K) were found to be, respectively, 0.081 ± 0.002 and 0.069 ± 0.003 cm-1 atm-1. The temperature coefficient n obtained in the present work is 0.8 ± 0.1. The parameterization of the cross sections developed in this work can reproduce measured cross sections within 4%. © 2002 Elsevier Science Ltd. All rights reserved.
BibTeX: @article{Vandaele2003, author = {Vandaele, A.C. and Hermans, C. and Fally, S. and Carleer, M. and Mérienne, M.-F. and Jenouvrier, A. and Coquart, B. and Colin, R.}, title = {Absorption cross-sections of NO2: Simulation of temperature and pressure effects}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2003}, volume = {76}, number = {3-4}, pages = {373 – 391}, doi = {10.1016/S0022-4073(02)00064-X} }
Vander Auwera J, Daumont L, Teffo J, Perevalov V and Tashkun S (2003), "Infrared absolute line intensities for minor atmospheric constituents", Optics InfoBase Conference Papers. [Abstract] [BibTeX]
Abstract: We present recent laboratory measurements of absolute line intensities for carbonyl sulfide and nitrous oxide in the infrared and near infrared spectral ranges respectively, using high-resolution Fourier transform spectroscopy. © 2003 OSA/FTS.
BibTeX: @conference{VanderAuwera2003, author = {Vander Auwera, J. and Daumont, L. and Teffo, J. and Perevalov, V. and Tashkun, S.}, title = {Infrared absolute line intensities for minor atmospheric constituents}, journal = {Optics InfoBase Conference Papers}, year = {2003} }
Bernath PF, Shayesteh A, Tereszchuk K and Colin R (2002), "The vibration-rotation emission spectrum of free BeH2", Science. Vol. 297(5585), pp. 1323 – 1324. [Abstract] [BibTeX] [DOI]
Abstract: The gaseous BeH2 molecule has been synthesized by means of an electrical discharge inside a high-temperature furnace and identified with infrared emission spectroscopy. The antisymmetric stretching mode v3 has been detected near 2179 reciprocal centimeters. The BeH2 molecule has a linear, symmetric structure with an ro BeH bond length of 1.333761(2) angstroms.
BibTeX: @article{Bernath2002, author = {Bernath, Peter F. and Shayesteh, Alireza and Tereszchuk, Keith and Colin, Reginald}, title = {The vibration-rotation emission spectrum of free BeH2}, journal = {Science}, year = {2002}, volume = {297}, number = {5585}, pages = {1323 – 1324}, doi = {10.1126/science.1074580} }
Coheur P-F, Fally S, Carleer M, Clerbaux C, Colin R, Jenouvrier A, Mérienne M-F, Hermans C and Vandaele AC (2002), "New water vapor line parameters in the 26000-13000 cm-1 region", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 74(4), pp. 493 – 510. [Abstract] [BibTeX] [DOI]
Abstract: The radiative properties of water vapor play an important role in the physical and chemical processes occurring in the atmosphere. Accurate knowledge of the line parameters for this species is therefore needed. This work presents new measurements of water vapor line parameters in the 26000-13000 cm-1 spectral region. The measurements were obtained by combining a high-resolution Fourier transform spectrometer with a long-path absorption cell, thus allowing the observation of very weak, previously unobserved, lines. A total of more than 9000 lines have been identified and their position, integrated cross section and self-broadening parameter have been determined. The dependence of the line parameters on nitrogen buffer gas pressure (0-800 hPa) has also been studied. The complete line list presented here is primarily compared to the HITRAN spectroscopic database, most frequently used in atmospheric calculations. © 2002 Elsevier Science Ltd. All rights reserved.
BibTeX: @article{Coheur2002, author = {Coheur, Pierre-François and Fally, Sophie and Carleer, Michel and Clerbaux, Cathy and Colin, Réginald and Jenouvrier, Alain and Mérienne, Marie-France and Hermans, Christian and Vandaele, Ann Carine}, title = {New water vapor line parameters in the 26000-13000 cm-1 region}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2002}, volume = {74}, number = {4}, pages = {493 – 510}, note = {All Open Access, Green Open Access}, doi = {10.1016/S0022-4073(01)00269-2} }
Colin R, Coheur P-F, Kiseleva M, Vandaele AC and Bernath PF (2002), " Spectroscopic constants and term values for the X 2 π i state of OH (v = 0-10) ", Journal of Molecular Spectroscopy. Vol. 214(2), pp. 225 – 226. [BibTeX] [DOI]
BibTeX: @article{Colin2002, author = {Colin, Reginald and Coheur, Pierre-François and Kiseleva, Maria and Vandaele, Ann Carine and Bernath, Peter F.}, title = { Spectroscopic constants and term values for the X 2 π i state of OH (v = 0-10) }, journal = {Journal of Molecular Spectroscopy}, year = {2002}, volume = {214}, number = {2}, pages = {225 – 226}, doi = {10.1006/jmsp.2002.8591} }
Coudert L, Çarçabal P, Chevalier M, Broquier M, Hepp M and Herman M (2002), "High-resolution analysis of the v6, v17, and v21 bands of dimethyl ether", Journal of Molecular Spectroscopy. Vol. 212(2), pp. 203 – 207. [Abstract] [BibTeX] [DOI]
Abstract: The v6, v17, and v21 fundamental bands of dimethyl ether have been assigned and rotationally analyzed. The spectra used were recorded at 0.005 cm−1 spectral resolution with a Fourier-transform spectrometer coupled to a supersonic molecular beam leading to a rotational temperature of about 70 K. The v6 and v21 bands do not seem to be perturbed and the analysis of the rotational structure leads to band centers located at 933.906 6(9) and 1 103.951(1) cm−1, respectively, and to accurate rotational and centrifugal distortion constants. For the v17 band at 2817.385(2) cm−1, only the P and R branches could be assigned. © 2002 Elsevier Science (USA).
BibTeX: @article{Coudert2002, author = {Coudert, L.H. and Çarçabal, P. and Chevalier, M. and Broquier, M. and Hepp, M. and Herman, M.}, title = {High-resolution analysis of the v6, v17, and v21 bands of dimethyl ether}, journal = {Journal of Molecular Spectroscopy}, year = {2002}, volume = {212}, number = {2}, pages = {203 – 207}, doi = {10.1006/jmsp.2002.8541} }
Ding Y, Herman M and Campargue A (2002), "Iclas of 12c2h2 between 10 140 and 10 600 cm−1", Journal of Molecular Spectroscopy. Vol. 212(1), pp. 125 – 129. [Abstract] [BibTeX] [DOI]
Abstract: The absorption spectrum of 12C2H2 has been recorded by intracavity laser absorption spectroscopy (ICLAS) in the spectral region 10 140-10 600 cm−1, where three absorption bands were previously observed by Fourier transform spectroscopy. Thirteen bands starting from the vibrational ground state could be detected and rotationally analyzed. All corresponding excited vibrational levels could be assigned using the polyad model (M. I. El Idrissi, J. Liévin, A. Campargue, and M. Herman, J. Chem. Phys. 110, 2074-2086 (1999)). The assignment procedure is detailed and relative intensity features are discussed. © 2002 Elsevier Science (USA).
BibTeX: @article{Ding2002, author = {Ding, Y. and Herman, M. and Campargue, Alain}, title = {Iclas of 12c2h2 between 10 140 and 10 600 cm−1}, journal = {Journal of Molecular Spectroscopy}, year = {2002}, volume = {212}, number = {1}, pages = {125 – 129}, doi = {10.1006/jmsp.2002.8518} }
El Hachtouki R and Vander Auwera J (2002), "Absolute line intensities in acetylene: The 1.5-μm region", Journal of Molecular Spectroscopy. Vol. 216(2), pp. 355 – 362. [Abstract] [BibTeX] [DOI]
Abstract: We measured 305 absolute line intensities in the ν1 + ν3(∑u+)-0(∑8 +) band of 12C2H2 and 13C12CH2 and the ν1 + ν2 + (ν41 + ν5-1)0(∑u+)- 0(∑8+), ν1 + ν3 + ν41 (Πg)-ν41 (Πg), and ν1 + ν3 + ν51 (Πu)-ν51(Πu) bands of the main isotopomer, all observed near 1.5 μm. The absolute intensity of these bands are respectively 6.4882 (34), 0.12337 (10), 0.083746 (71), 0.58771 (28), and 0.32126 (11) cm-2 atm-1 at 296 K. In addition, we also determined Herman-Wallis factors for the first time in this spectral region. © 2002 Elsevier Science (USA).
BibTeX: @article{ElHachtouki2002, author = {El Hachtouki, R. and Vander Auwera, J.}, title = {Absolute line intensities in acetylene: The 1.5-μm region}, journal = {Journal of Molecular Spectroscopy}, year = {2002}, volume = {216}, number = {2}, pages = {355 – 362}, doi = {10.1006/jmsp.2002.8660} }
Freytes M, Hurtmans D, Kassi S, Liévin J, Vander Auwera J, Campargue A and Herman M (2002), "Overtone spectroscopy of formic acid", Chemical Physics. Vol. 283(1-2), pp. 47 – 61. [Abstract] [BibTeX] [DOI]
Abstract: Vibrational assignments of fundamental, combination and overtone bands in the main isotopomer of gaseous transformic acid are reported from spectra either newly or previously [J. Chem. Phys. 113 (2000) 1535] recorded using high-resolution Fourier transform and intracavity laser absorption spectroscopies. A total of 62 bands, with 32 newly reported ones, are observed from the lowest energy band, v7 at 626.16 cm-1 up to 4v1 at 13284.1 cm-1. Among these bands, 43 are firmly assigned, and 16 tentatively. Effective vibrational constants are obtained. The normal modes of vibrations are further characterised using ab initio calculations providing fundamental band intensities and picturing normal mode nuclear displacements. The effective investigation of the rotational structure in the first CH stretch overtone band (2v2) and in the second OH stretch overtone band (3v1) is detailed. Rotational information is also presented for 3v2 and two close-lying bands, that could be extracted from the strong overlapping formic acid dimer bands using artificial filtering procedures. © 2002 Elsevier Science B.V. All rights reserved.
BibTeX: @article{Freytes2002, author = {Freytes, M. and Hurtmans, D. and Kassi, S. and Liévin, J. and Vander Auwera, J. and Campargue, A. and Herman, M.}, title = {Overtone spectroscopy of formic acid}, journal = {Chemical Physics}, year = {2002}, volume = {283}, number = {1-2}, pages = {47 – 61}, doi = {10.1016/S0301-0104(02)00507-4} }
Hurtmans D, Kassi S, Depiesse C and Herman M (2002), "Assignment of a perturbation in the FT-ICLAS spectrum of 12C2H2 around 12 709.5 cm-1", Molecular Physics. Vol. 100(22), pp. 3507 – 3511. [Abstract] [BibTeX] [DOI]
Abstract: The vibrational state perturbing the J = 17 and 18 rotational states of the zero-order v1 + 3v3 state of 12C2H2 is assigned to the state with vibrational energy predicted at Gv = 12 685.1 cm-1 using the cluster model (EL IDRISSI, M.I., LIÉVIN, J., CAMPARGUE, A. and HERMAN, M., 1999, J. chem. Phys., 110, 2074). The assignment is discussed also in terms of the very special pressure shift behaviour demonstrated previously for absorption lines reaching these levels (HERREGODTS, F., HEPP, M., HURTMANS, D., VANDER AUWERA, J. and HERMAN, M., 1999, J. chem. Phys., 111, 7961). The experimental information arising from a set-up newly running at ULB, called FT-ICLAS brings decisive information in the assignment process. This set-up is described briefly.
BibTeX: @article{Hurtmans2002, author = {Hurtmans, D. and Kassi, S. and Depiesse, C. and Herman, M.}, title = {Assignment of a perturbation in the FT-ICLAS spectrum of 12C2H2 around 12 709.5 cm-1}, journal = {Molecular Physics}, year = {2002}, volume = {100}, number = {22}, pages = {3507 – 3511}, doi = {10.1080/00268970210138904} }
Lattanzi F, Di Lauro C, Herman M and Vander Auwera J (2002), "Torsional line splittings in the (ν4 + ν8) - ν4 hot transitions of C2H6 between 1400 and 1510 cm-1", Journal of Molecular Spectroscopy. Vol. 216(2), pp. 308 – 314. [Abstract] [BibTeX] [DOI]
Abstract: A detailed investigation of the high-resolution infrared spectrum of ethane revealed the occurrence of features belonging to the hot perpendicular system (ν4 + ν8) - ν4 between 1400 and 1510 cm-1. Transition lines of the subbranches with K″ ΔK from -7 to 4, exhibiting torsional splittings of several tenths of a cm-1, were observed and measured in this region. The observed line splittings are strongly influenced by the interaction between the ν4 + ν8 and 2ν4 + ν12 states and change with the values of K″ ΔK, depending on the zero-order energy separation of the interacting levels. We found by numerical extrapolation that splittings still occur far from resonance, showing that the intrinsic torsional splittings of the combining states ν4 + ν8 and ν4 are quite different. We determined the intrinsic torsional splitting of ν4 + ν8 to be less than 0.083 cm-1 estimated for the ν4 state. This result is in agreement with the expected effects of torsional Coriolis and head-tail coupling and is consistent with previous observations on vibrationally degenerate states of ethane-like molecules. © 2002 Elsevier Science (USA).
BibTeX: @article{Lattanzi2002, author = {Lattanzi, F. and Di Lauro, C. and Herman, M. and Vander Auwera, J.}, title = {Torsional line splittings in the (ν4 + ν8) - ν4 hot transitions of C2H6 between 1400 and 1510 cm-1}, journal = {Journal of Molecular Spectroscopy}, year = {2002}, volume = {216}, number = {2}, pages = {308 – 314}, doi = {10.1006/jmsp.2002.8628} }
Perrin A, Flaud J-M, Bakri B, Demaison J, Baskakov O, Sirota S, Herman M and Vander Auwera J (2002), "New high-resolution analysis of the ν7 and ν9 fundamental bands of trans-formic acid by fourier transform infrared and millimeter-wave spectroscopy", Journal of Molecular Spectroscopy. Vol. 216(2), pp. 203 – 213. [Abstract] [BibTeX] [DOI]
Abstract: The high-resolution (0.002 cm-1) spectrum of the ν7 (OCO scissor mode) and ν9 (COH torsion mode) fundamental bands of trans-formic acid (HCOOH) at 15.8 μm was recorded by Fourier transform infrared spectroscopy. In addition, millimeter-wave transitions within the 71 and 91 vibrational states were measured in the spectral range 340-600 GHz. Using these new experimental data, an extensive analysis of the ν7 and ν9 bands was performed. The model we have used accounts for the strong A- and B-type Coriolis interactions which couple the 71 and 91 vibrational states and which were already pointed out in the literature [J. C. Deroche, J. Kauppinen and E. Kyrö, J. Mol. Spectrosc. 78, 379-394 (1979); E. Willemot, J. Mol. Spectrosc. 120, 246-275 (1986)]. The observed levels are fit to within the experimental accuracy leading to the determination of a precise set of band centers of ν7 and ν9 at 686.1656 cm-1 and 640.7251 cm-1, respectively, and rotational and Coriolis constants. © 2002 Elsevier Science (USA).
BibTeX: @article{Perrin2002, author = {Perrin, A. and Flaud, J.-M. and Bakri, B. and Demaison, J. and Baskakov, O. and Sirota, S.V. and Herman, M. and Vander Auwera, J.}, title = {New high-resolution analysis of the ν7 and ν9 fundamental bands of trans-formic acid by fourier transform infrared and millimeter-wave spectroscopy}, journal = {Journal of Molecular Spectroscopy}, year = {2002}, volume = {216}, number = {2}, pages = {203 – 213}, doi = {10.1006/jmsp.2002.8659} }
Razbirin B, Starukhin A, Chugreev A, Zgoda A, Smirnov V, Grushko Y, Kolesnik S, Coheur P-F, Liévin J and Colin R (2002), "Absorption line spectrum of the C60Cl24 halofullerene", Physics of the Solid State. Vol. 44(11), pp. 2204 – 2209. [Abstract] [BibTeX] [DOI]
Abstract: Optical spectra of the C60Cl24 halofullerene in the crystalline state, as well as of C60Cl24 matrixisolated molecules, were studied. In both cases, a rich line structure was revealed in absorption spectra in the energy region 1.5-3.0 eV. An energy diagram of the electronic levels of the molecule which are responsible for the observed optical transitions is proposed. The parameters of the geometrical structure of the C60Cl24 molecule were calculated under the assumption of its having Th symmetry. These data were used in a theoretical study of the embedment of the C60Cl24 molecule in a toluene crystal matrix, which leads to the formation of a fine spectral structure (an analog of the Shpol'skii effect) observed experimentally in this study. © 2002 MAIK "Nauka/Interperiodica".
BibTeX: @article{Razbirin2002, author = {Razbirin, B.S. and Starukhin, A.N. and Chugreev, A.V. and Zgoda, A.S. and Smirnov, V.P. and Grushko, Yu.S. and Kolesnik, S.G. and Coheur, P.-F. and Liévin, J. and Colin, R.}, title = {Absorption line spectrum of the C60Cl24 halofullerene}, journal = {Physics of the Solid State}, year = {2002}, volume = {44}, number = {11}, pages = {2204 – 2209}, doi = {10.1134/1.1521480} }
Vandaele A, Hermans C, Fally S, Carleer M, Colin R, Mérienne M-F, Jenouvrier A and Coquart B (2002), "High-resolution Fourier transform measurement of the NO2 visible and near-infrared absorption cross sections: Temperature and pressure effects", Journal of Geophysical Research Atmospheres. Vol. 107(18), pp. ACH 3–1 – ACH 3–12. [Abstract] [BibTeX] [DOI]
Abstract: High-resolution NO2 absorption cross sections have been obtained in the near-IR (NIR) and visible regions using a Fourier transform spectrometer coupled to a multiple reflection cell. Spectra were recorded at 0.05 cm-1 in the NIR region (10,800-15,100 cm-1) and at 0.1 cm-1 in the visible region (13,800-26,000 cm-1), under various pressure conditions (pure NO2 and NO2/air mixtures) and at three temperatures (220, 240, and 294 K). The effects of the temperature and the pressure on the NO2 cross sections have been investigated. As expected, an increase of temperature results in a decrease of the absorption at the maxima of the absorption bands and an increase at the minima. From the measurements performed with pure NO2 at different temperatures a linear regression of the cross section with temperature has been carried out. This enabled the cross sections to be reproduced within 2% at room temperature and 7% at the lower temperatures. The variation of the cross sections with the total pressure of NO2/air mixtures has also been investigated at high resolution. Copyright 2002 by the American Geophysical Union.
BibTeX: @article{Vandaele2002, author = {Vandaele, A.C. and Hermans, C. and Fally, S. and Carleer, M. and Colin, R. and Mérienne, M.-F. and Jenouvrier, A. and Coquart, B.}, title = {High-resolution Fourier transform measurement of the NO2 visible and near-infrared absorption cross sections: Temperature and pressure effects}, journal = {Journal of Geophysical Research Atmospheres}, year = {2002}, volume = {107}, number = {18}, pages = {ACH 3–1 – ACH 3–12}, doi = {10.1029/2001JD000971} }
Vandaele A, Tsouli A, Carleer M and Colin R (2002), "UV Fourier transform measurements of tropospheric O3, NO2, SO2, benzene, and toluene", Environmental Pollution. Vol. 116(2), pp. 193 – 201. [Abstract] [BibTeX] [DOI]
Abstract: Using the differential optical absorption spectroscopy (DOAS) technique and a Fourier transform spectrometer, NO2, SO2, O3, benzene, and toluene were measured during three measurement campaigns held in Brussels in 1995, 1996, and 1997. The O3 concentrations could be explained as the results of the local photochemistry and the dynamical properties of the mixing layer. NO2 concentrations were anti-correlated to the O3 concentrations, as expected. SO2 also showed a pronounced dependence on car traffic. Average benzene and toluene concentrations were, respectively 1.7 ppb and between 4.4 and 6.6 pbb, but high values of toluene up to 98.8 ppb were observed. SO2 concentrations and to a lesser extent, those of NO2 and O3, were dependent on the wind direction. Ozone in Brussels has been found to be influenced by the meteorological conditions prevailing in central Europe. Comparisons with other measurements have shown that O3 and SO2 data are in general in good agreement, but our NO2 concentrations seem to be generally higher. © 2001 Elsevier Science Ltd. All rights reserved.
BibTeX: @article{Vandaele2002a, author = {Vandaele, A.C. and Tsouli, A. and Carleer, M. and Colin, R.}, title = {UV Fourier transform measurements of tropospheric O3, NO2, SO2, benzene, and toluene}, journal = {Environmental Pollution}, year = {2002}, volume = {116}, number = {2}, pages = {193 – 201}, doi = {10.1016/S0269-7491(01)00141-5} }
Weirauch G, Campargue A, El Idrissi M and Herman M (2002), "The absorption spectrum of 12C2H2 IV. The regions 7600-9200 cm-1 and 10600-11500 cm-1", Molecular Physics. Vol. 99(2), pp. 143 – 149. [Abstract] [BibTeX] [DOI]
Abstract: The absorption spectrum of 12C2H2 has been recorded by intracavity laser absorption spectroscopy (ICLAS) in the 10 600-11 500 cm-1 spectral region, where no absorption bands were previously reported. Fifteen bands starting from the vibrational ground state are observed and rotationally analysed. All corresponding excited vibrational levels were assigned using the polyad model, the so-called cluster model (El Idrissi, M.I., Liévin, J., Campargue, A., and Herman, M., 1999, J. chem. Phys., 110, 2074) which allows vibrational energies, rotational BV constants and, to some respect, relative band intensities to be predicted. Additional data and constants are also provided in the range 7600-9200 cm-1, whenever improving the literature results, from spectra recorded previously at ULB using Fourier transform spectroscopy. The assignment procedure in the range recorded by ICLAS is detailed, leading to a deeper understanding of vibration-rotation and intensity features of the absorption bands within the frame of the cluster model.
BibTeX: @article{Weirauch2002, author = {Weirauch, G. and Campargue, A. and El Idrissi, M.I. and Herman, M.}, title = {The absorption spectrum of 12C2H2 IV. The regions 7600-9200 cm-1 and 10600-11500 cm-1}, journal = {Molecular Physics}, year = {2002}, volume = {99}, number = {2}, pages = {143 – 149}, doi = {10.1080/00268970010008388} }
Carleer M (2001), "WSpectra: A Windows® program to measure accurately the line intensities of high resolution Fourier transform spectra", Proceedings of SPIE - The International Society for Optical Engineering. Vol. 4168, pp. 337 – 342. [Abstract] [BibTeX] [DOI]
Abstract: A program to measure with the highest accuracy the line parameters of high resolution Fourier transform spectra recorded in the laboratory has been written. Tests of the accuracy of the calculated parameters have been performed by comparing the results of the analysis of the 2-0 band of CO and of the v3 + v4 band of CO2. The line position accuracy has been found to be 9×10-6 cm-1, and the line intensity accuracy is of the order of 1 % or better.
BibTeX: @conference{Carleer2001, author = {Carleer, M.R.}, title = {WSpectra: A Windows® program to measure accurately the line intensities of high resolution Fourier transform spectra}, journal = {Proceedings of SPIE - The International Society for Optical Engineering}, year = {2001}, volume = {4168}, pages = {337 – 342}, doi = {10.1117/12.413851} }
Coheur P-F, Fally S, Vandaele A, Hermans C, Jenouvrier A, Carleer M, Mérienne M-F, Clerbaux C and Colin R (2001), "Absolute intensities of water vapor lines in the near ultraviolet and visible regions", Proceedings of SPIE - The International Society for Optical Engineering. Vol. 4168, pp. 97 – 105. [Abstract] [BibTeX] [DOI]
Abstract: This work reports on the analysis of the near-UV and visible absorption spectrum of water vapor, obtained by combining a high-resolution FT spectrometer and a long path White multiple-reflection cell (total path length of 602 m). A large number of water vapor lines belonging to highly excited vibrational levels (polyads up to 8 v) are identified. Most of these lines have not been observed previously and do not appear in the spectroscopic databases HITRAN and GEISA, widely used for atmospheric calculations. All identified lines are fitted with a Voigt profile using the WSPECTRA program and their cross section and self-broadening parameters at 291 K are determined. A particular attention is given to the integrated cross section over the total spectral range investigated (25000-20000 cm-1), in order to estimate the contribution of the weak UV-visible water vapor absorption lines to the earth's radiation balance. Preliminary measurements of cross section in the 20000-16000 cm-1 spectral range are also presented.
BibTeX: @conference{Coheur2001, author = {Coheur, P.-F. and Fally, S. and Vandaele, A.C. and Hermans, C. and Jenouvrier, A. and Carleer, M. and Mérienne, M.-F. and Clerbaux, C. and Colin, R.}, title = {Absolute intensities of water vapor lines in the near ultraviolet and visible regions}, journal = {Proceedings of SPIE - The International Society for Optical Engineering}, year = {2001}, volume = {4168}, pages = {97 – 105}, doi = {10.1117/12.413853} }
Daumont L, Vander Auwera J, Teffo J-L, Perevalov V and Tashkun S (2001), "Line intensity measurements in 14N2 16O and their treatment using the effective dipole moment approach: I. The 4300- to 5200-cm−1 Region", Journal of Molecular Spectroscopy. Vol. 208(2), pp. 281 – 291. [Abstract] [BibTeX] [DOI]
Abstract: This work continues a series of publications devoted to the application of the effective operator approach to the vibrational-rotational treatment of linear triatomic molecules, aiming at the analysis and prediction of their infrared spectra. In that frame work, we have started a large-scale work aiming at the global description of line intensities of cold and hot bands of 14N2 16O in its ground electronic state in the spectral range above 3600 cm−1. In 14N2 16O, vibrational interacting levels group in polyads as a result of the relation 2ω1 ≈ 4ω2 ≈ ω3 existing between the harmonic frequencies. The polyads are identified by the so-called polyad number P = 2V1 + V2 + 4V3. The work described in the present paper concerns bands associated with transitions corresponding to ΔP = 7, 8, and 9. The absorption spectra of N2O at room temperature have been recorded at a resolution of 0.007 cm−1 in the range from 4300 to 5200 cm−1 using a Bruker IFS120HR Fourier transform spectrometer. Sample pressure/absorption path length products ranging from 7 to 1753 mbar x m have been used. More than 3000 absolute line intensities have been measured in 66 different bands belonging to the ΔP = 7, 8, and 9 series. Dicke narrowing has been observed in the high-pressure spectra. Using wavefunctions previously determined from a global fit of an effective Hamiltonian to about 18, 000 line positions (S. A. Tashkun, V. I. Perevalov, and J.-L. Teffo to be published), the experimental intensities measured in this work and by R. A. Toth (J. Mol. Spectrosc. 197, 158-187 (1999)) were fitted to 47 parameters of a corresponding effective dipole moment, with residuals very close to the experimental uncertainty. Examples are given showing that the modeling reproduces intensities of perturbed lines well. © 2001 Academic Press.
BibTeX: @article{Daumont2001, author = {Daumont, L. and Vander Auwera, J. and Teffo, J.-L. and Perevalov, V.I. and Tashkun, S.A.}, title = {Line intensity measurements in 14N2 16O and their treatment using the effective dipole moment approach: I. The 4300- to 5200-cm−1 Region}, journal = {Journal of Molecular Spectroscopy}, year = {2001}, volume = {208}, number = {2}, pages = {281 – 291}, doi = {10.1006/jmsp.2001.8400} }
El Idrissi M, Liévin J, Herman M, Campargue A and Graner G (2001), "The vibrational energy pattern in propyne (12CH312C2H)", Chemical Physics. Vol. 265(3), pp. 273 – 289. [Abstract] [BibTeX] [DOI]
Abstract: The results of ab initio calculations at the MP2 level of theory are presented, which provide refined equilibrium geometrical parameters and better characterization of the vibrational normal modes in propyne (CH3C2H). These results help performing the vibrational analysis of the high resolution Fourier transform absorption spectrum of this molecule which has been recorded between 2000 and 10 200 cm-1. The vibrational assignment criteria also include, in particular, the detailed identification of the band shape based on the observed rotational structure that is resolved for most bands. Some 46 bands are observed and their band shape identified in most cases. Among the bands newly reported, some 14 are vibrationally assigned, three of them tentatively. The relative intensity of all observed bands is estimated from the spectra. Approximate ζ rotational constants are obtained for ν3 + ν6 (0.074) and 2ν1 +ν8 (0.38). The results are merged with those of the previous literature, leading to list the origin of 118 vibrational bands, from which an extensive set of vibrational constants is extracted. Two polyad quantum numbers emerge from the vibrational energy pattern: Nsb = 3v1 + v3 + 2v5 + v9 and Ns = v1 + v3, supported by the ν1 with ν3+ ν5 and ν1 with ν3+ 2ν9 anharmonic resonances. © 2001 Elsevier Science B.V.
BibTeX: @article{ElIdrissi2001, author = {El Idrissi, M.I. and Liévin, J. and Herman, M. and Campargue, A. and Graner, G.}, title = {The vibrational energy pattern in propyne (12CH312C2H)}, journal = {Chemical Physics}, year = {2001}, volume = {265}, number = {3}, pages = {273 – 289}, doi = {10.1016/S0301-0104(01)00308-1} }
Flaud J-M, Lafferty W and Herman M (2001), "First high resolution analysis of the absorption spectrum of propane in the 6.7 μm to 7.5 μm spectral region", Journal of Chemical Physics. Vol. 114(21), pp. 9361 – 9366. [Abstract] [BibTeX] [DOI]
Abstract: A molecular beam coupled to a Fourier transform spectrometer was used to analyze the rotational structure and vibrational fundamentals of the various propane molecules. Watson type Hamiltonians were used to analyze the two isolated bands while the two higher frequency bands were analyzed using the Coriolis interaction coupling. The standard uncertainties of the values include the calibration errors as well as the the statistical uncertainty of the fittings.
BibTeX: @article{Flaud2001, author = {Flaud, J.-M. and Lafferty, W.J. and Herman, M.}, title = {First high resolution analysis of the absorption spectrum of propane in the 6.7 μm to 7.5 μm spectral region}, journal = {Journal of Chemical Physics}, year = {2001}, volume = {114}, number = {21}, pages = {9361 – 9366}, doi = {10.1063/1.1368386} }
Hurtmans D, Rizopoulos A, Herman M, Hassan L and Perrin A (2001), "Vibration-rotation analysis of the jet-cooled v12, v7 + v8 and v6 + v10 absorption bands of 12C2H4", Molecular Physics. Vol. 99(5), pp. 455 – 461. [Abstract] [BibTeX] [DOI]
Abstract: A Fourier transform interferometer was used to record the slit-jet cooled absorption spectrum of 12C2H4 between 700 and 2400 cm-1, at a spectral resolution of 0.005cm-1. Three bands, v12 at 1442.44270(1) cm-1, v7 + v8 at 1888.978 23(3)cm-1 and v6 + v10 at 2047.775832(2) cm-1, were rotationally analysed. In the case of 7181, a known Coriolis perturbation mechanism involving the nearby 4181 (1958.264 cm-1) and 81101 (1766.391 cm-1) states was accounted for in the analysis. The latter fitting procedure included 12 levels from the 4181 state which are observed because lines from v4 + v8 borrow intensity from v7 + v8. Compared to the literature, significantly improved vibration-rotation constants were obtained for all upper states reported in the present study.
BibTeX: @article{Hurtmans2001, author = {Hurtmans, D. and Rizopoulos, A. and Herman, M. and Hassan, L.M.S. and Perrin, A.}, title = {Vibration-rotation analysis of the jet-cooled v12, v7 + v8 and v6 + v10 absorption bands of 12C2H4}, journal = {Molecular Physics}, year = {2001}, volume = {99}, number = {5}, pages = {455 – 461}, doi = {10.1080/00268970010017018} }
Jenouvrier A, Mérienne M, Carleer M, Colin R, Vandaele A-C, Bernath P, Polyansky OL and Tennyson J (2001), "The visible and near ultraviolet rotation-vibration spectrum of HOD", Journal of Molecular Spectroscopy. Vol. 209(2), pp. 165 – 168. [Abstract] [BibTeX] [DOI]
Abstract: A Fourier transform spectrum has been recorded of a H2O/D2O vapor mixture in the wavenumber range 16, 300 to 22, 800 cm−1 using a long path cell. 410 lines of HDO are assigned to the OH stretching overtone bands 5v3, 6v3 and 7v3 plus combination bands. Assignments for the 6v3 and 7v3 bands represent the first data for the 006 and 007 states and give band origins of 19, 836.88 cm−1 and 22, 625.50 cm−1, respectively. Rotational term values for these states are also obtained. © 2001 Academic Press.
BibTeX: @article{Jenouvrier2001, author = {Jenouvrier, A. and Mérienne, M.F. and Carleer, M. and Colin, R. and Vandaele, A.-C. and Bernath, P.F. and Polyansky, Oleg L. and Tennyson, Jonathan}, title = {The visible and near ultraviolet rotation-vibration spectrum of HOD}, journal = {Journal of Molecular Spectroscopy}, year = {2001}, volume = {209}, number = {2}, pages = {165 – 168}, note = {All Open Access, Green Open Access}, doi = {10.1006/jmsp.2001.8418} }
Mellouki A, Liévin J and Herman M (2001), "The vibrational spectrum of pyrrole (C4H5N) and furan (C4H4O) in the gas phase", Chemical Physics. Vol. 271(3), pp. 239 – 266. [Abstract] [BibTeX] [DOI]
Abstract: We have recorded the absorption spectrum of pyrrole (C5H5N) and furan (C4H4O) on a broad spectral range in the infrared region and under various experimental conditions, using a Fourier transform interferometer. The resolution was good enough to reliably identify band shapes. We have performed the vibrational assignment of the vibration-rotation bands observed between 500 and 12,000 cm-1 for pyrrole, and 500 and 9000 cm-1 for furan. The assignment of the fundamental bands is supported by ab initio calculations at the MP2 level of approximation, considering both band positions and absolute absorption intensities. These calculations also allowed the normal mode coordinates to be drawn for the two species and their geometrical structure to be calculated. Vibrational mode numbering and symmetries are updated to latest conventions in the literature. In the combination and overtone spectral ranges, the band shape information guided the assignment, which could be achieved for most of the numerous observed bands. An extensive set of vibration constants was obtained for each species. The results from the literature available on each species are considered at each step of the investigation. © 2001 Elsevier Science B.V. All rights reserved.
BibTeX: @article{Mellouki2001a, author = {Mellouki, A. and Liévin, J. and Herman, M.}, title = {The vibrational spectrum of pyrrole (C4H5N) and furan (C4H4O) in the gas phase}, journal = {Chemical Physics}, year = {2001}, volume = {271}, number = {3}, pages = {239 – 266}, doi = {10.1016/S0301-0104(01)00447-5} }
Mellouki A, Vander Auwera J, Demaison J and Herman M (2001), "Rotational analysis of the v6 band in furan (C4H4O)", Journal of Molecular Spectroscopy. Vol. 209(1), pp. 136 – 138. [BibTeX] [DOI]
BibTeX: @article{Mellouki2001, author = {Mellouki, Abdeloihid and Vander Auwera, Jean and Demaison, J. and Herman, Michel}, title = {Rotational analysis of the v6 band in furan (C4H4O)}, journal = {Journal of Molecular Spectroscopy}, year = {2001}, volume = {209}, number = {1}, pages = {136 – 138}, doi = {10.1006/jmsp.2001.8393} }
Mérienne M-F, Jenouvrier A, Coquart B, Carleer M, Fally S, Colin R, Vandaele A and Hermans C (2001), "Improved data set for the herzberg band systems of 16o2 ", Journal of Molecular Spectroscopy. Vol. 207(1), pp. 120. [BibTeX] [DOI]
BibTeX: @article{Merienne2001, author = {Mérienne, Marie-France and Jenouvrier, Alain and Coquart, Bernard and Carleer, Michel and Fally, Sophie and Colin, Reginald and Vandaele, A.C. and Hermans, Christian}, title = {Improved data set for the herzberg band systems of 16o2 }, journal = {Journal of Molecular Spectroscopy}, year = {2001}, volume = {207}, number = {1}, pages = {120}, note = {All Open Access, Green Open Access}, doi = {10.1006/jmsp.2001.8314} }
Vander Auwera J (2001), "Analysis of high-resolution FTS spectra", Optics InfoBase Conference Papers. [Abstract] [BibTeX]
Abstract: The talk presents recent measurements of accurate infrared absolute absorption intensities performed for chemically stable species, such as CFC replacements, OCS, N2O and C2H2, and a chemically unstable compound, HOCl. © 2000 Optical Society of America.
BibTeX: @conference{VanderAuwera2001, author = {Vander Auwera, J.}, title = {Analysis of high-resolution FTS spectra}, journal = {Optics InfoBase Conference Papers}, year = {2001} }
Weirauch G, El Idrissi M, Vander Auwera J, Herman M and Campargue A (2001), "The absorption spectrum of 12C2D2 in the 10 000-12 500 cm-1 spectral region", Molecular Physics. Vol. 99(11), pp. 969 – 980. [Abstract] [BibTeX] [DOI]
Abstract: The absorption spectrum of dideuteroacetylene has been recorded by intracavity laser absorption spectroscopy (ICLAS) in the 10 200-12 500 cm-1 spectral region. Among 25 absorption bands of 12C2D2 rotationally analysed in this spectral region, 17 are newly observed. They include one Πu-∑g+ and thirteen ∑u+-∑g+ bands starting from the vibrational ground state and eleven hot bands from the V4 = 1 and V5 = 1 lower states. The rotational structure of two excited levels is affected by a strongly J-dependent interaction with a perturber which induces intensity transfer to extra lines. The coupling is identified as a l-resonance interaction with Δu dark states and the vibrational assignment of the perturbers is discussed. Two ∑-∑ bands of the 12C13CD2 species, present in natural abundance in the sample, could also be identified and rotationally analysed. Most of the corresponding excited vibrational levels of 12C2D2 were unambiguously assigned using the polyad model [Herman, M., El Edrissi, M. I., Pisarchik, A., Campargue, A., Gaillot, A.-C., Biennier, L., Di Lonardo, G. and Fusina, L., 1998, J. chem. Phys., 108, 1377] which allows vibrational energies and Bv rotational constants to be predicted. In particular the previously highlighted 1/244 anharmonic resonance is confirmed by energy and intensity features in several (V1, V2, V3, V4 = 0, V5 = 0), (V1 - 1, V2 + 1, V3, V4 = 2, V5 = 0) dyads. Significant deviations between predicted and experimental energy levels are observed for a new levels and discussed.
BibTeX: @article{Weirauch2001, author = {Weirauch, G. and El Idrissi, M.I. and Vander Auwera, J. and Herman, M. and Campargue, A.}, title = {The absorption spectrum of 12C2D2 in the 10 000-12 500 cm-1 spectral region}, journal = {Molecular Physics}, year = {2001}, volume = {99}, number = {11}, pages = {969 – 980}, doi = {10.1080/00268970010039572} }
Ballard J, Knight R, Newnham D, Vander Auwera J, Herman M, Di Lonardo G, Masciarelli G, Nicolaisen F, Beukes J, Christensen L, McPheat R, Duxbury G, Freckleton R and Shine K (2000), "An intercomparison of laboratory measurements of absorption cross-sections and integrated absorption intensities for HCFC-22", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 66(2), pp. 109 – 128. [Abstract] [BibTeX] [DOI]
Abstract: An intercomparison of measurements of infra-red absorption cross-sections and integrated absorption intensities in HCFC-22 has been carried out. Independent measurements were made by five spectroscopy groups so that their experimental methods and data reduction techniques could be critically examined. The initial results showed a spread in reported values for integrated absorption intensity over the mid infra-red spectral region that were larger than the reported uncertainties. Re-examination of experimental and data reduction methods resulted in consistency of results within the reported errors. It was found that particular attention had to be paid to controlling and characterising errors associated with the non-linear response of MCT detectors and pre-amplifiers, adsorption of the sample on surfaces in the absorption cell, effectiveness of mixing when making measurements on mixtures of absorber gas and a buffer gas, and location of the photometric "full-scale" and "zero" levels. © 2000 Elsevier Science Ltd. All rights reserved.
BibTeX: @article{Ballard2000, author = {Ballard, J. and Knight, R.J. and Newnham, D.A. and Vander Auwera, J. and Herman, M. and Di Lonardo, G. and Masciarelli, G. and Nicolaisen, F.M. and Beukes, J.A. and Christensen, L.K. and McPheat, R. and Duxbury, G. and Freckleton, R. and Shine, K.P.}, title = {An intercomparison of laboratory measurements of absorption cross-sections and integrated absorption intensities for HCFC-22}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2000}, volume = {66}, number = {2}, pages = {109 – 128}, doi = {10.1016/S0022-4073(99)00211-3} }
Campargue A, Bertseva E, Graner G and Herman M (2000), "High-Resolution Absorption Spectroscopy of the 3ν1 and 3ν1 + ν3 Bands of Propyne", Journal of Molecular Spectroscopy. Vol. 201(1), pp. 156 – 163. [Abstract] [BibTeX] [DOI]
Abstract: The 3ν1 and 3ν1 + ν3 bands of propyne have been recorded at Doppler-limited resolution by Fourier transform spectroscopy and intracavity laser absorption spectroscopy, respectively. The two bands show a mostly unperturbed J rotational structure for each individual K subband. However, as a rule the K structure ordering is perturbed in overtone transitions of propyne and different effective parameters associated with each K subband have been determined. From the vibrational energy levels, a value of -6.6 cm-1 has been obtained for the χ13 cross anharmonicity in perfect agreement with the origins of the ν1 + ν3 and 2ν1 + ν3 combination bands estimated from the FTIR spectrum. Hot bands from the ν9 = 1 and ν10 = 1 levels associated with the 3ν1 + ν3 combination band have been partly rotationally analyzed and the retrieved values of χ39 and χ3,10 are in good agreement with literature values. Finally, the 4ν1 + ν9 - ν9 band centered at 12 636.6 cm-1 has been recorded by ICLAS. The red shift of this hot band relative to 4ν1 and the ΔBν, value are discussed in relation to the anharmonic interaction between the 4ν1 and 3ν1 + ν3 + ν5 levels. © 2000 Academic Press.
BibTeX: @article{Campargue2000, author = {Campargue, Alain and Bertseva, Elena and Graner, Georges and Herman, Michel}, title = {High-Resolution Absorption Spectroscopy of the 3ν1 and 3ν1 + ν3 Bands of Propyne}, journal = {Journal of Molecular Spectroscopy}, year = {2000}, volume = {201}, number = {1}, pages = {156 – 163}, doi = {10.1006/jmsp.2000.8073} }
Coheur P-F, Cornil J, Dos Santos D, Birkett P, Liévin J, Brédas J, Walton D, Taylor R, Kroto H and Colin R (2000), "Photophysical properties of hexa-functionalized C60 derivatives: Spectroscopic and quantum-chemical investigations", Journal of Chemical Physics. Vol. 112(19), pp. 8555 – 8566. [Abstract] [BibTeX] [DOI]
Abstract: The photophysical properties of hexa-functionalized C60 derivatives (C60Cl6, C60Ph5Cl, C60Ph5H, and two C60Ph5OH isomers) have been investigated by means of UV-visible absorption and fluorescence spectroscopy in cyclohexane solution and quantum-chemical calculations derived from semiempirical Hartree-Fock approaches. A very good agreement is obtained between the measured absorption and fluorescence spectra and the calculated excitation energies, thus allowing for a detailed assignment of the optical features. The effects of symmetry and chemical nature of the functional groups on the ground-state and spectroscopic properties of the C60 derivatives are discussed. © 2000 American Institute of Physics.
BibTeX: @article{Coheur2000, author = {Coheur, P.-F. and Cornil, J. and Dos Santos, D.A. and Birkett, P.R. and Liévin, J. and Brédas, J.L. and Walton, D.R.M. and Taylor, R. and Kroto, H.W. and Colin, R.}, title = {Photophysical properties of hexa-functionalized C60 derivatives: Spectroscopic and quantum-chemical investigations}, journal = {Journal of Chemical Physics}, year = {2000}, volume = {112}, number = {19}, pages = {8555 – 8566}, doi = {10.1063/1.481485} }
Coheur P-F, Cornil J, Dos Santos D, Birkett P, Liévin J, Brédas J, Walton D, Taylor R, Kroto H and Colin R (2000), "Photophysical properties of multiply phenylated C70 derivatives: Spectroscopic and quantum-chemical investigations", Journal of Chemical Physics. Vol. 112(14), pp. 6371 – 6381. [Abstract] [BibTeX] [DOI]
Abstract: The photophysics of six multiply phenylated C70 derivatives [C70Ph2, C70Ph4, C70Ph6 (two regioisomers), C70Ph8 and C70Ph10] have been investigated by means of steady state spectroscopy in cyclohexane solution and quantum-chemical calculations derived from semiempirical Hartree-Fock approaches. There is good agreement between the measured absorption spectra and the INDO/SCI calculated excitation energies for each derivative. The foregoing results and some additional ground state properties calculated at the AMI level have been used to predict that the perturbation of the π electronic system of the cage results in significant changes in the photophysics of the fullerene derivatives. The effects of conjugation and spatial localization of the HOMO and LUMO orbitals on the energy of the first electronic transition are discussed in greater detail. © 2000 American Institute of Physics.
BibTeX: @article{Coheur2000a, author = {Coheur, P.-F. and Cornil, J. and Dos Santos, D.A. and Birkett, P.R. and Liévin, J. and Brédas, J.L. and Walton, D.R.M. and Taylor, R. and Kroto, H.W. and Colin, R.}, title = {Photophysical properties of multiply phenylated C70 derivatives: Spectroscopic and quantum-chemical investigations}, journal = {Journal of Chemical Physics}, year = {2000}, volume = {112}, number = {14}, pages = {6371 – 6381}, doi = {10.1063/1.481198} }
Fally S, Vandaele A, Carleer M, Hermans C, Jenouvrier A, Mérienne M-F, Coquart B and Colin R (2000), "Fourier transform spectroscopy of the O2 Herzberg bands. III. Absorption cross sections of the collision-induced bands and of the Herzberg continuum", Journal of molecular spectroscopy. Vol. 204(1), pp. 10 – 20. [Abstract] [BibTeX] [DOI]
Abstract: Absorption spectra of molecular oxygen were measured in the laboratory under temperature and pressure conditions prevailing in the Earth's atmosphere. Spectra of pure O2, O2+N2, and O2+Ar were recorded in the 41 700 to 33 000 cm-1 region (240-300 nm) at a maximal optical path difference of 0.45 cm using a Fourier transform spectrometer and a multiple reflection gas cell. The different components of the spectra, namely the discrete bands of the three Herzberg systems, the Herzberg continuum, and the collision-induced diffuse Wulf bands, were separated. The contribution of the Herzberg bands was first subtracted using the line parameters determined previously from high-resolution data. Spectra recorded at various pressures then made it possible to determine by linear regression the intensity of the Wulf bands and the Herzberg continuum. The characteristics of the Wulf bands have been investigated in details: vibrational analysis, pressure effect, foreign gas effect, and a simulated spectrum are reported. The Herzberg continuum cross section is determined below the dissociation limit. A comparison with literature data is given. The new O2 absorption cross sections and O2-O2 collision-induced absorption cross sections are useful in connection with atmospheric measurements of ozone and other trace gases in the UV spectral region.
BibTeX: @article{Fally2000, author = {Fally, S. and Vandaele, A.C. and Carleer, M. and Hermans, C. and Jenouvrier, A. and Mérienne, M.-F. and Coquart, B. and Colin, R.}, title = {Fourier transform spectroscopy of the O2 Herzberg bands. III. Absorption cross sections of the collision-induced bands and of the Herzberg continuum}, journal = {Journal of molecular spectroscopy}, year = {2000}, volume = {204}, number = {1}, pages = {10 – 20}, doi = {10.1006/jmsp.2000.8204} }
Hepp M, Georges R, Herman M, Flaud J-M and Lafferty W (2000), "Striking anharmonic resonances in N2O4: Supersonic jet fourier transform spectra at 13.3, 7.9, 5.7 and 3.2 μm", Journal of Molecular Structure. Vol. 517-518, pp. 171 – 180. [Abstract] [BibTeX] [DOI]
Abstract: The spectrum of N2O4 has been obtained in the 3.2, 5.7, 7.9 and 13.3 μm regions, using a supersonic slit jet system coupled to a Fourier transform spectrometer with a spectral resolution of 0.005 cm-1. Analysis of the spectra obtained indicates that the temperature of the molecular beam is close to 30 K. In the three lowest frequency spectral regions, not only were the v9, v11 and v12 fundamental bands observed, but each fundamental was accompanied by an intense combination band which appears because of a strong anharmonic resonance leading to a transfer of intensity from the fundamental band to the combination band. In the 13.3 μm region, two a-type bands with nearly equal intensities, are seen. Their band centers are v0(v12) = 747.85495(20) cm-1 and v0(v6 + v10) = 755.37492(20) cm-1. The 7.9 μm region also contains two a-type bands whose band centers are v0(v11) = 1261.08011(20) cm-1 and v0(DB) = 1265.03219(20) cm-1 where DB stands for 'dark band'. This label is chosen because the assignment of the perturbing state can not be well established. In this region the combination band has about one-third the intensity of the fundamental. In the 5.7 μm region, two b-type bands are observed with band centers v0(v9) = 1756.76217(20)cm-1 and v0(v6 + v11) = 1733.15573(20) cm-1 with the combination band having about a quarter of the intensity of the fundamental band. In addition, a much weaker combination band, v1 + v9, was observed in the 3.2 μm region: V0(V1 + v9) = 3125.25987(30) cm-1. All the bands were successfully analyzed leading to ground state combination differences which were combined with those obtained in a previous diode-laser study and fit to obtain ground state rotational constants. The upper state energy levels were fit using a Hamiltonian that explicitly takes into account the anharmonic resonances. The experimental data could be fitted to within their experimental uncertainties. (C) 2000 Elsevier Science B.V.
BibTeX: @article{Hepp2000, author = {Hepp, M. and Georges, R. and Herman, M. and Flaud, J.-M. and Lafferty, W.J.}, title = {Striking anharmonic resonances in N2O4: Supersonic jet fourier transform spectra at 13.3, 7.9, 5.7 and 3.2 μm}, journal = {Journal of Molecular Structure}, year = {2000}, volume = {517-518}, pages = {171 – 180}, doi = {10.1016/S0022-2860(99)00248-3} }
Hepp M and Herman M (2000), "Vibration-rotation bands in ethane", Molecular Physics. Vol. 98(1), pp. 57 – 61. [Abstract] [BibTeX] [DOI]
Abstract: The absorption spectrum of ethane was recorded at 0.014 cm−1 resolution in the range 4500–6500 cm−1 using a Fourier transform spectrometer and at room temperature. Eighteen bands could be identified and their type assigned. Upper state rotational constants are provided for the band at 5948.338 cm−1 and Coriolis constants are obtained for most perpendicular bands. Vibrational assignments are suggested for the bands at 5948 cm−1 (v7 + v10), 5914 cm−1(v8 + v 10+ v 11), and 5852cm−1 (v 5+v 10). All vibrational bands reported in the literature are gathered. © 2000 Taylor & Francis Group, LLC.
BibTeX: @article{Hepp2000a, author = {Hepp, M. and Herman, M.}, title = {Vibration-rotation bands in ethane}, journal = {Molecular Physics}, year = {2000}, volume = {98}, number = {1}, pages = {57 – 61}, doi = {10.1080/00268970009483269} }
Herman M, Georges R, Hepp M and Hurtmans D (2000), "High resolution Fourier transform spectroscopy of jet-cooled molecules", International Reviews in Physical Chemistry. Vol. 19(2), pp. 277 – 325. [Abstract] [BibTeX] [DOI]
Abstract: The spectroscopic literature reporting on the coupling between Fourier transform spectrometers and supersonic jet expansions is reviewed. Particular attention is devoted to high resolution infrared absorption experiments. Short and much longer introductions are provided on Fourier transform spectrometers and jets, respectively, with emphasis on the problems raised by coupling the two techniques. Details of the optical designs reported in the literature are considered. The literature on all the molecules studied is tabulated. Some of the spectroscopic results are highlighted, in particular those obtained at Universite Libre de Bruxelles.
BibTeX: @article{Herman2000, author = {Herman, M. and Georges, R. and Hepp, M. and Hurtmans, D.}, title = {High resolution Fourier transform spectroscopy of jet-cooled molecules}, journal = {International Reviews in Physical Chemistry}, year = {2000}, volume = {19}, number = {2}, pages = {277 – 325}, doi = {10.1080/01442350050020905} }
Herregodts F, Hurtmans D, Auwera JV and Herman M (2000), "Ar-induced pressure effects in the ν1+3ν3 absorption band in 12C2 H2", Chemical Physics Letters. Vol. 316(5-6), pp. 460 – 464. [Abstract] [BibTeX] [DOI]
Abstract: We have used a Ti:sapphire autoscan laser spectrometer to measure Ar-induced pressure-broadening, narrowing and shift effects for 24 individual vibration-rotation lines in the ν1+3ν3 band of 12C2H2. The acetylene and total pressures ranged between 10 and 20 Torr, and between 30 and 310 Torr, respectively. The Voigt profile accounted for the higher pressure measurements while the soft and hard collision profiles were required to fit the lower pressure measurements. Lineshift parameters that are significantly different from the overall behaviour in the band were observed for the R(17) and P(19) lines and are qualitatively attributed to the influence of an intramolecular Coriolis-type coupling on the interparticle interaction potential. Those results confirm all trends of self-collisional measurements recently reported for this band.
BibTeX: @article{Herregodts2000, author = {Herregodts, F. and Hurtmans, D. and Auwera, J. Vander and Herman, M.}, title = {Ar-induced pressure effects in the ν1+3ν3 absorption band in 12C2 H2}, journal = {Chemical Physics Letters}, year = {2000}, volume = {316}, number = {5-6}, pages = {460 – 464}, doi = {10.1016/S0009-2614(99)01324-X} }
Hurtmans D, Herregodts F, Herman M, Liévin J, Campargue A, Garnache A and Kachanov A (2000), "Spectroscopic and ab initio investigation of the vOH overtone excitation in trans-formic acid", Journal of Chemical Physics. Vol. 113(4), pp. 1535 – 1545. [Abstract] [BibTeX] [DOI]
Abstract: In this study, three different inputs dedicated to the OH bond excitation in trans-formic acid were merged. First, experiments were carried out using FTS. Following this, ICLAS was used to record the 4vOH band at high spectral region. Finally, ab initio calculations were performed. Overall, the results indicate the occurrence of a chemical mechanism different from those usually probed with overtone spectroscopy.
BibTeX: @article{Hurtmans2000, author = {Hurtmans, D. and Herregodts, F. and Herman, M. and Liévin, J. and Campargue, A. and Garnache, A. and Kachanov, A.A.}, title = {Spectroscopic and ab initio investigation of the vOH overtone excitation in trans-formic acid}, journal = {Journal of Chemical Physics}, year = {2000}, volume = {113}, number = {4}, pages = {1535 – 1545}, doi = {10.1063/1.481939} }
Mérienne M-F, Jenouvrier A, Coquart B, Carleer M, Fally S, Colin R, Vandaele A and Hermans C (2000), "Fourier transform spectroscopy of the O2 Herzberg bands. II. Band oscillator strengths and transition moments", Journal of molecular spectroscopy. Vol. 202(2), pp. 171 – 193. [Abstract] [BibTeX] [DOI]
Abstract: From absorption spectra obtained at high resolution by coupling a Fourier transform spectrometer to a long-path multiple reflection cell the intensities of the O2 Herzberg bands (A3Σu+-X3Σg-, c1Σu-, A′ 3Δu-X3Σg-) have been studied at ambient temperature. The integrated cross section values are given for the lines of the (v′-0) bands in the A3ΣuPLU-X3Σg-, c1Σu--X3Σg-, and A′ 3Δu-X3Σg- transitions with v′ = 0-11, v′ = 2-19, and v′ = 2-12, respectively. The band oscillator strengths have been deduced and transition moments have been calculated. The total absorption values in the region of the Herzberg bands together with the photoabsorption values determined previously above the dissociation limit can be modeled by a single curve, in agreement with the continuity relationship of the cross sections through the dissociation limit.
BibTeX: @article{Merienne2000, author = {Mérienne, M.-F. and Jenouvrier, A. and Coquart, B. and Carleer, M. and Fally, S. and Colin, R. and Vandaele, A.C. and Hermans, C.}, title = {Fourier transform spectroscopy of the O2 Herzberg bands. II. Band oscillator strengths and transition moments}, journal = {Journal of molecular spectroscopy}, year = {2000}, volume = {202}, number = {2}, pages = {171 – 193}, doi = {10.1006/jmsp.2000.8126} }
Vander Auwera J (2000), "Absolute Intensities Measurements in the ν4 + ν5 Band of 12C2H2: Analysis of Herman-Wallis Effects and Forbidden Transitions", Journal of Molecular Spectroscopy. Vol. 201(1), pp. 143 – 150. [Abstract] [BibTeX] [DOI]
Abstract: We measured absolute line intensities in two bands of 12C2H2 near 7.5 μm, namely the ν4 + ν5(Σ+u)-0(Σ+ g) and ν4 + ν5(Δu)-0(Σ+g) bands, using Fourier transform spectroscopy with an accuracy estimated to be better than 2%. Using theoretical predictions from Watson [J. K. G. Watson, J. Mol. Spectrosc. 188, 78 (1998)], the observation of the forbidden ν4 + ν5(Δu)-0(Σ+g) band and the Herman-Wallis behavior exhibited by its rotational lines were studied quantitatively in terms of two types of interactions affecting the levels involved by the band: ℓ-type resonance and Coriolis interaction. In the case of the ν4 + ν5(Σ+u)-0(Σ+ g) band, the influence of ℓ-type resonance is also confirmed. We also attributed the intensity asymmetry observed between the R and P branches of that latter band to a Coriolis interaction with ℓ = 1 levels. We did not observe the ν4 + ν5(Σ-u)-0(Σ+ g) band, consisting only of a Q branch, in agreement with Watson's prediction. © 2000 Academic Press.
BibTeX: @article{VanderAuwera2000a, author = {Vander Auwera, J.}, title = {Absolute Intensities Measurements in the ν4 + ν5 Band of 12C2H2: Analysis of Herman-Wallis Effects and Forbidden Transitions}, journal = {Journal of Molecular Spectroscopy}, year = {2000}, volume = {201}, number = {1}, pages = {143 – 150}, doi = {10.1006/jmsp.2000.8079} }
Vander Auwera J (2000), "Infrared absorption cross-sections for two substituted ethanes: 1,1-difluoroethane (HFC-152a) and 1,2-dichloroethane", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 66(2), pp. 143 – 151. [Abstract] [BibTeX] [DOI]
Abstract: Absorption cross sections have been measured between 600 and 1700 cm-1 for two substituted ethanes, 1,1-difluoroethane (HFC-152a) and 1,2-dichloroethane, either as pure gases or in mixtures with dry air at total pressures of 200 and 800 hPa. Cross sections have been obtained at six temperatures between 293 and 203 K for HFC-152a. Measurements were made at 293 and 273 K for 1,2-dichloroethane. The absolute uncertainty (1σ) of the cross sections was estimated. © 2000 Elsevier Science Ltd. All rights reserved.
BibTeX: @article{VanderAuwera2000b, author = {Vander Auwera, J.}, title = {Infrared absorption cross-sections for two substituted ethanes: 1,1-difluoroethane (HFC-152a) and 1,2-dichloroethane}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {2000}, volume = {66}, number = {2}, pages = {143 – 151}, doi = {10.1016/s0022-4073(99)00213-7} }
Vander Auwera J, Kleffmann J, Flaud J-M, Pawelke G, Bürger H, Hurtmans D and Pétrisse R (2000), "Absolute ν2 line intensities of HOCl by simultaneous measurements in the infrared with a tunable diode laser and far-infrared region using a Fourier transform spectrometer", Journal of molecular spectroscopy. Vol. 204(1), pp. 36 – 47. [Abstract] [BibTeX] [DOI]
Abstract: We have measured absolute line intensities in the ν2 fundamental band at 1238 cm-1 of both isotopomers of hypochlorous acid, HOCl. To obtain the partial pressure of the species in the sample mixture, unavailable through direct measurement since HOCl exists only in equilibrium with H2O and Cl2O and may decay by secondary reactions, we relied on known absolute line intensities in the pure rotational far-infrared (FIR) spectrum determined from Stark effect measurements. We have thus recorded simultaneously the FIR pure rotation spectrum of HOCl using a Bruker IFS120HR interferometer and the spectrum of a few vibration-rotation lines in the infrared (IR) ν2 band using a tunable diode laser spectrometer. The absolute intensities of these IR lines thus determined allowed us to `calibrate' the intensities of vibration-rotation lines in the whole ν2 band, measured previously using Fourier transform spectroscopy. The treatment of the data took into account the blackbody emission contribution in the FIR and the evolution of the HOCl amount during the recording of the spectra. The latter was found to be almost constant over hours after conditioning of the cell. The square of the ν2 band vibrational transition dipole moment was determined to be 0.013947(23) D2 and 0.013870(51) D2 for HO35Cl and HO37Cl, respectively, that is, 29 to 73% lower than previous measurements. A linear Herman-Wallis factor was also determined for both isotopomers. Finally, the line intensities were least-squares fitted using a model that takes into account a weak resonance between the (010) and (002) levels.
BibTeX: @article{VanderAuwera2000, author = {Vander Auwera, J. and Kleffmann, J. and Flaud, J.-M. and Pawelke, G. and Bürger, H. and Hurtmans, D. and Pétrisse, R.}, title = {Absolute ν2 line intensities of HOCl by simultaneous measurements in the infrared with a tunable diode laser and far-infrared region using a Fourier transform spectrometer}, journal = {Journal of molecular spectroscopy}, year = {2000}, volume = {204}, number = {1}, pages = {36 – 47}, doi = {10.1006/jmsp.2000.8197} }
Weirauch G, Kachanov A, Campargue A, Bach M, Herman M and Vander Auwera J (2000), "Refined investigation of the overtone spectrum of nitrous oxide", Journal of molecular spectroscopy. Vol. 202(1), pp. 98 – 106. [Abstract] [BibTeX] [DOI]
Abstract: Following our previous work [A. Campargue, D. Permogorov, M. Bach, M. Abbouti Temsamani, J. Vander Auwera, M. Herman, and M. Fujii, J. Chem. Phys. 103, 5931-5938 (1995)], we reinvestigated the overtone spectrum of nitrous oxide (14N216O) using intracavity laser absorption spectroscopy, observing seven new bands in the spectral range 10650-12200 cm-1 and improving the signal-to-noise ratio in two others previously reported using Fourier transform spectroscopy. The earlier FT line positions, in the range 6500-11000 cm-1, have been calibrated using the 3-0 vibration-rotation line wavenumbers in 12C16O as references. A previously unreported hot band is spotted on the FT spectrum, at 7229 cm-1. Vibration-rotation parameters are provided for all newly analyzed bands and significantly improved for most previously reported FT bands by accounting for more lines in the fitting procedure than earlier. All bands are vibrationally assigned in agreement with theoretical predictions. A table listing all levels above 6500 cm-1 reported in the literature is provided.
BibTeX: @article{Weirauch2000, author = {Weirauch, G. and Kachanov, A.A. and Campargue, A. and Bach, M. and Herman, M. and Vander Auwera, J.}, title = {Refined investigation of the overtone spectrum of nitrous oxide}, journal = {Journal of molecular spectroscopy}, year = {2000}, volume = {202}, number = {1}, pages = {98 – 106}, doi = {10.1006/jmsp.2000.8114} }
Zobov N, Belmiloud D, Polyansky OL, Tennyson J, Shirin S, Carleer M, Jenouvrier A, Vandaele A-C, Bernath P, Mérienne M and Colin R (2000), "Near ultraviolet rotation-vibration spectrum of water", Journal of Chemical Physics. Vol. 113(4), pp. 1546 – 1552. [Abstract] [BibTeX] [DOI]
Abstract: A newly recorded, long pathlength, room temperature, rotation-vibration spectrum of water in the near-ultraviolet was analyzed using a newly computed ab initio linelist. Five new vibration bands of water were observed. It was found that one of each of these new states belongs to the previously unobserved 6ν + δ and 7ν + δ polyads, two belong to the 7ν polyad, and one to the 8ν polyad.
BibTeX: @article{Zobov2000, author = {Zobov, N.F. and Belmiloud, Djedjiga and Polyansky, Oleg L. and Tennyson, Jonathan and Shirin, S.V. and Carleer, M. and Jenouvrier, A. and Vandaele, A.-C. and Bernath, P.F. and Mérienne, M.F. and Colin, R.}, title = {Near ultraviolet rotation-vibration spectrum of water}, journal = {Journal of Chemical Physics}, year = {2000}, volume = {113}, number = {4}, pages = {1546 – 1552}, doi = {10.1063/1.481940} }
Bach M, Georges R, Herman M and Perrin A (1999), "Investigation of the fine structure in overtone absorption bands of 12C2H4", Molecular Physics. Vol. 97(1-2), pp. 265 – 277. [Abstract] [BibTeX] [DOI]
Abstract: A Fourier transform interferometer was used to record the slit-jet cooled overtone absorption spectrum of 12C2H4 between 3900 and 7900cm−1, at a spectral resolution of 0.02cm−1 and a rotational temperature of 53 K. Some 17 bands were observed and rotationally analysed, leading to effective vibration—rotation constants for all upper states. Coriolis perturbations were identified and refined vibration—rotation constants were produced for seven upper states as well as for 12 Coriolis interacting dark states. Symmetry conventions different from those of the previous literature are selected in the present work. © 1999 Taylor & Francis Group, LLC.
BibTeX: @article{Bach1999, author = {Bach, M. and Georges, R. and Herman, M. and Perrin, A.}, title = {Investigation of the fine structure in overtone absorption bands of 12C2H4}, journal = {Molecular Physics}, year = {1999}, volume = {97}, number = {1-2}, pages = {265 – 277}, doi = {10.1080/00268979909482828} }
Barret B, Mahieu E, Carleer M, De Maziere M, Colin R and Zander R (1999), "Tropospheric boundary layer investigations by differential ground-based solar FTIR spectrometry", Proceedings of SPIE - The International Society for Optical Engineering. Vol. 3821, pp. 116 – 123. [Abstract] [BibTeX]
Abstract: In order to better understand the chemistry and the transport mechanisms in the lower troposphere, a new original technique has been developed and tested. The experiment consists in recording high resolution infrared solar absorption spectra containing signatures of important atmospheric constituents, simultaneously from the International Scientific Station of the Jungfraujoch in Switzerland (ISSJ, 3580 m a.s.l., 46.5°N, 8°E, Bruker 120HR Fourier transform spectrometer (FTS)) and from a nearby valley (Grindelwald, 1070 m a.s.l., Bruker 120M FTS). Analysis of individual spectra allows to determine vertical column abundances; differences between measurements at ISSJ and at Grindelwald enable us to retrieve the constituents' concentrations between 1070 m and 3580 m, assuming a constant volume mixing ratio in this layer. A first measurement campaign has been organized during the months of May and June 1998. After an initial period of instrument intercomparison at ISSJ, the mobile instrument was moved down in the valley and installed for one month in Grindelwald. When operated side by side at the Jungfraujoch, measurements made by both instruments showed a very good agreement (maximum bias of 1.5%). Analysis of spectra recorded synchronously at the Jungfraujoch and at Grindelwald gave average boundary layer concentrations for a selected set of tropospheric molecules, i.e. methane, nitrous oxide, carbon monoxide and ethane. Comparison with other results and with carbon monoxide in-situ measurements made at ISSJ showed a good agreement.
BibTeX: @conference{Barret1999, author = {Barret, Brice and Mahieu, Emmanuel and Carleer, Michel and De Maziere, Martine and Colin, Reginald and Zander, Rodolphe}, title = {Tropospheric boundary layer investigations by differential ground-based solar FTIR spectrometry}, journal = {Proceedings of SPIE - The International Society for Optical Engineering}, year = {1999}, volume = {3821}, pages = {116 – 123} }
Campargue A, Biennier L, Garnache A, Kachanov A, Romanini D and Herman M (1999), "High resolution absorption spectroscopy of the v1 = 2 - 6 acetylenic overtone bands of propyne: Spectroscopy and dynamics", Journal of Chemical Physics. Vol. 111(17), pp. 7888 – 7903. [Abstract] [BibTeX] [DOI]
Abstract: The rotationally resolved nv1 (n = 2 - 6) overtone transitions of the CH acetylenic stretching of propyne (CH3-C≡C-H) have been recorded by using Fourier transform spectroscopy (n = 2), various intracavity laser absorption spectrometers (n = 3, 4, and 6) and cavity ring down spectroscopy (CRDS) (n = 5). The 2v1, 3v1, and 6v1, bands exhibit a well-resolved and mostly unperturbed J-rotational structure, whose analysis is reported. The 5v1 band recorded by pulsed CRDS shows an unresolved rotational envelope. In the region of 12 700 cm-1, an anharmonic interaction is confirmed between 4v1 and 3v1 + v3 + v5. The band at a higher wave number in this dyad exhibits a partly resolved K-structure, whose analysis is reported. The mixing coefficient of the two interacting states is determined consistently using different procedures. The 1/35 anharmonic resonance evidenced in the 4v1 manifold induces weaker intensity borrowing from the 2v1 and 3v1 levels to the v1 + v3 + v5 and 2v1 + v3 + v5 level, respectively, which have been predicted and identified. Several hot bands around the 2v1, 3v1, and 3v1 + v3 + v5 bands arising from the v9 = 1 and v10= 1 and 2 bending levels are identified and rotationally analyzed, also leading to determine x1,9 [-20.3(3) cm-1], x1,10 [-1.7975(75) cm-1], and x3,10 [-6.56 cm-1]. The J-clumps of the P and R branches in the 6v1 band at 18 499 cm-1 show a Lorentzian homogeneous profile mostly J-independent with an average full width at half maximum (FWHM) of 0.17 cm-1, attributed to arising from the intramolecular vibrational energy redistribution towards the bath of vibrational states. A detailed comparative examination of the fine structure in all investigated nv1 (n = 2 to 7) overtone bands and the similar behavior of the cold and hot bands arising from v10= 1 definitively suggests that a highly specific low-order anharmonic coupling, still unidentified, dominates the hierarchy of interaction mechanisms connecting the nv1 levels to the background states. © 1999 American Institute of Physics.
BibTeX: @article{Campargue1999, author = {Campargue, A. and Biennier, L. and Garnache, A. and Kachanov, A. and Romanini, D. and Herman, M.}, title = {High resolution absorption spectroscopy of the v1 = 2 - 6 acetylenic overtone bands of propyne: Spectroscopy and dynamics}, journal = {Journal of Chemical Physics}, year = {1999}, volume = {111}, number = {17}, pages = {7888 – 7903}, note = {All Open Access, Bronze Open Access}, doi = {10.1063/1.480124} }
Carleer M (1999), "FTS line shapes and their importance in atmospheric measurements in the UV-Vis and the IR", Proceedings of SPIE - The International Society for Optical Engineering. Vol. 3821, pp. 70 – 87. [Abstract] [BibTeX]
Abstract: Concentration measurements of trace gases in the atmosphere require the use of highly sensitive and precise techniques. The Fourier transform absorption spectroscopy technique is one of them heavily used for atmospheric measurements. It is currently used in all spectral regions, from the far-IR to the near-UV. The spectra recorded will be either fully resolved, showing well separated lines, or will only show absorption bands consisting of a great number of overlapping lines. The algorithm used to retrieve the concentrations of the atmospherically important molecules depends on this, as well as the resolution used to record the spectra. In both cases however, the instrumental function will modify the spectrum shape and has to be taken into account. In order to retrieve concentrations with the best possible accuracy, a thorough understanding of how the instrumental function affects line profiles or absorbances is essential.
BibTeX: @conference{Carleer1999, author = {Carleer, Michel}, title = {FTS line shapes and their importance in atmospheric measurements in the UV-Vis and the IR}, journal = {Proceedings of SPIE - The International Society for Optical Engineering}, year = {1999}, volume = {3821}, pages = {70 – 87} }
Carleer M, Jenouvrier A, Vandaele A-C, Bemath P, Mérienne M, Colin R, Zobov N, Polyansky OL, Tennyson J and Savin V (1999), "The near infrared, visible, and near ultraviolet overtone spectrum of water", Journal of Chemical Physics. Vol. 111(6), pp. 2444 – 2450. [Abstract] [BibTeX] [DOI]
Abstract: New long path length, high resolution, Fourier transform spectrometer measurements for water are presented. These spectra cover the near infrared, visible, and near ultraviolet regions and contain water transitions belonging to all polyads from 3v to 8v. Transitions in the range 13 100-21 400 cm-1 are analyzed using line lists computed using variational first-principles calculations. 2286 new transitions are assigned to H216O. These result in the observation of transitions in 15 new overtone and combination bands of water. Energy levels for these and other newly observed levels are presented. It is suggested that local mode rather than normal mode vibrational assignments are more appropriate for the vibrational states of water in polyads 4v and above. © 7999 American Institute of Physics.
BibTeX: @article{Carleer1999a, author = {Carleer, M. and Jenouvrier, A. and Vandaele, A.-C. and Bemath, P.F. and Mérienne, M.F. and Colin, R. and Zobov, N.F. and Polyansky, Oleg L. and Tennyson, Jonathan and Savin, V.A.}, title = {The near infrared, visible, and near ultraviolet overtone spectrum of water}, journal = {Journal of Chemical Physics}, year = {1999}, volume = {111}, number = {6}, pages = {2444 – 2450}, doi = {10.1063/1.479859} }
Coheur P-F, Cornil J, Dos Santos D, Birkett P, Liévin J, Brédas J, Janot J-M, Seta P, Leach S, Walton D, Taylor R, Kroto H and Colin R (1999), "Photophysical properties of C60Cl6, C60Ph5Cl and C60Ph5H", Synthetic Metals. Vol. 103(1-3), pp. 2407 – 2410. [Abstract] [BibTeX] [DOI]
Abstract: The geometry and electronic structure of three C60 derivatives (C60Cl6, C60Ph5Cl and C60Ph5H) are studied by means of spectroscopic measurements in cyclohexane solution and semi-empirical Hartree-Fock quantum-chemical calculations. A good agreement between observed and simulated spectra is reported. Based on the latter, the importance of symmetry and nature of the functional groups on the properties of the C60 cages is discussed.
BibTeX: @article{Coheur1999, author = {Coheur, P.-F. and Cornil, J. and Dos Santos, D.A. and Birkett, P.R. and Liévin, J. and Brédas, J.L. and Janot, J.-M. and Seta, P. and Leach, S. and Walton, D.R.M. and Taylor, R. and Kroto, H.W. and Colin, R.}, title = {Photophysical properties of C60Cl6, C60Ph5Cl and C60Ph5H}, journal = {Synthetic Metals}, year = {1999}, volume = {103}, number = {1-3}, pages = {2407 – 2410}, doi = {10.1016/S0379-6779(98)00250-1} }
Di Lonardo G, Fusina L, Venuti E, Johns J, El Idrissi M, Liévin J and Herman M (1999), "The vibrational energy pattern in acetylene. V. 13C2H2", Journal of Chemical Physics. Vol. 111(3), pp. 1008 – 1016. [Abstract] [BibTeX] [DOI]
Abstract: A total of 134 vibrational levels with assigned rotational structure have been gathered in the ground electronic state of 13C2H2. Most of these measurements are updated or new compared to the previously published data. Altogether, they cover the range up to 23 670 cm-1. 118 out of the 119 levels observed below 13 000 cm-1 have been simultaneously fitted using the so-called cluster model, already used to deal with the vibrational energy levels in other isotopomers of acetylene [El Idrissi et al., J. Chem. Phys. 110, 2074 (1999), and references therein]. Twenty-nine vibrational constants have been determined, including the off-diagonal parameters K3/245, K1/244, K1/255, K11/33, K14/35, and r45, with a rms of the fit equal to 0.52 cm-1. The same three constants of the motion as in 12C2H2 emerged, Ns = v1+v2+v3, Nr=5v1+3v2+5v3+v4+v 5 and k=l4+l5. The energies of the levels above 13 000 cm-1 calculated with the obtained parameters compare reasonably well with the experimental values. For all levels the predicted rotational constants compare satisfactorily with the experimental results. © 1999 American Institute of Physics.
BibTeX: @article{DiLonardo1999, author = {Di Lonardo, G. and Fusina, L. and Venuti, E. and Johns, J.W.C. and El Idrissi, M.I. and Liévin, J. and Herman, M.}, title = {The vibrational energy pattern in acetylene. V. 13C2H2}, journal = {Journal of Chemical Physics}, year = {1999}, volume = {111}, number = {3}, pages = {1008 – 1016}, note = {All Open Access, Bronze Open Access}, doi = {10.1063/1.479381} }
El Idrissi M, Liévin J, Campargue A and Herman M (1999), "The vibrational energy pattern in acetylene (IV): Updated global vibration constants for 12C2H2", Journal of Chemical Physics. Vol. 110(4), pp. 2074 – 2086. [Abstract] [BibTeX] [DOI]
Abstract: All 253 vibrational levels in the ground electronic state of 12C2H2 with assigned rotational structure reported in the literature from absorption, stimulated emission pumping, and dispersed laser induced fluorescence spectroscopic investigations are gathered. They cover the range up to 18915 cm-1. Some 219 of these energies are simultaneously fitted using the same so-called Cluster model based on the emergence of three constants of the motion, as previously used to deal with the vibrational energy levels up to 12 000 cm-1 [Abbouti Temsamani and Herman, J. Chem. Phys. 103, 5931 (1995)]. Thirty-nine vibrational constants are produced. The rms value of the fit is 0.81 cm-1. Principal rotational constants are predicted for all levels, which satisfactorily compare with the experimental results. Problems are demonstrated to concern a fraction of the 34 remaining levels only. Thus, the adequacy of the model is fully confirmed. The remaining problems are discussed and globally attributed to problems of a vibration-rotation nature. A comprehensive listing of calculated vibrational energies for all k sublevels up to 15 000 cm-1, including predicted Bv, values and assignments is made available. © 1999 American Institute of Physics.
BibTeX: @article{ElIdrissi1999, author = {El Idrissi, M.I. and Liévin, J. and Campargue, A. and Herman, M.}, title = {The vibrational energy pattern in acetylene (IV): Updated global vibration constants for 12C2H2}, journal = {Journal of Chemical Physics}, year = {1999}, volume = {110}, number = {4}, pages = {2074 – 2086}, doi = {10.1063/1.477817} }
Georges R, Bach M and Herman M (1999), "The vibrational energy pattern in ethylene (12C2H4)", Molecular Physics. Vol. 97(1-2), pp. 279 – 292. [Abstract] [BibTeX] [DOI]
Abstract: All known vibrational energies in 12C2H4([Xtilde]1 Ag) are collected. A block-diagonalized vibrational matrix Hamiltonian is set up, combining a Dunham expansion with the 2/10,10, 11/2,12, and the 5,5/9,9, 1,1/11,11,1,9/5,11 and 1,11/5,9 anharmonic resonances, with the normal modes numbered according to the most usual conventions in the previous literature. A step by step fitting procedure is applied. Vibrational constants are obtained, and vibrational assignments are provided and discussed. A slightly modified ensemble of vibrational constants is also produced by taking care of a more extended set of resonances between the CH-type vibrations. A new constant of the motion N = 3ν1 + 3ν5 + 3ν9 + 3ν11 + 2ν2 + ν10 + ν12 is demonstrated to support the latter vibrational energy pattern. © 1999 Taylor & Francis Group, LLC.
BibTeX: @article{Georges1999, author = {Georges, R. and Bach, M. and Herman, M.}, title = {The vibrational energy pattern in ethylene (12C2H4)}, journal = {Molecular Physics}, year = {1999}, volume = {97}, number = {1-2}, pages = {279 – 292}, doi = {10.1080/00268979909482829} }
Hepp M and Herman M (1999), "Effective Rotation-Vibration Parameters for the ν8and ν4+ ν12Bands of Ethane", Journal of Molecular Spectroscopy. Vol. 194(1), pp. 87 – 94. [Abstract] [BibTeX] [DOI]
Abstract: The jet-cooled spectrum of ethane in the region of the ν8perpendicular fundamental vibration at 1472 cm-1was recorded with a Fourier transform spectrometer at 0.01 cm-1instrumental resolution. About 1150 lines were assigned to 18 subbands of ν8ranging fromK″ΔK= -9 to +8. About 160 lines were assigned to three subbands (K″ΔK= 0 to +2) of the ν4+ ν12combination band near 1481 cm-1. Torsional splittings were observed for the majority of the transitions. A stack-by-stack analysis was performed, resulting in effective rovibrational parameters for the upper states ν8and ν4+ ν12. A number of perturbations was observed and is discussed. © 1999 Academic Press.
BibTeX: @article{Hepp1999, author = {Hepp, M. and Herman, M.}, title = {Effective Rotation-Vibration Parameters for the ν8and ν4+ ν12Bands of Ethane}, journal = {Journal of Molecular Spectroscopy}, year = {1999}, volume = {194}, number = {1}, pages = {87 – 94}, doi = {10.1006/jmsp.1998.7772} }
Hepp M and Herman M (1999), "Weak Combination Bands in the 3-μm Region of Ethane", Journal of Molecular Spectroscopy. Vol. 197(1), pp. 56 – 63. [Abstract] [BibTeX] [DOI]
Abstract: The infrared spectrum of ethane in the region of the CH-stretching fundamental vibrations, between 2600 and 3300 cm-1, was recorded with a Bruker IFS120HR Fourier transform spectrometer. Jet-cooled and room-temperature conditions were used at 0.01 and 0.005 cm-1 instrumental resolution, respectively. Ten weak combination bands were observed and vibrationally assigned, in addition to the three principal bands in the region (ν5, ν7, and ν8 + ν11 (∥ component)). A stack-by-stack analysis was performed for five of the combination bands. Their origins were determined as follows: ν8 + ν12 (∥ component) at 2665.1512(30) cm-1, ν2 + ν6 at 2753.326(32) cm-1, ν6 + ν11 at 2844.13069(75) cm-1, ν8 + ν11 (⊥ component) at 2930.705(90) cm-1, and ν4 + ν10 at 3255.568(50) cm-1. Effective rovibrational parameters were obtained for the corresponding upper states. New information was also obtained on the five remaining combination bands. Their approximate origins are: ν8 + ν12 (⊥ component) at 2660 cm-1, ν2 + ν4 + ν12 at 2860 cm-1, ν4 + 2ν9 + ν12 at 3090 cm-1, 3ν4 + ν8 + ν9 at 3157 cm-1, and ν4 + 2ν8 at 3225 cm-1. © 1999 Academic Press.
BibTeX: @article{Hepp1999a, author = {Hepp, M. and Herman, M.}, title = {Weak Combination Bands in the 3-μm Region of Ethane}, journal = {Journal of Molecular Spectroscopy}, year = {1999}, volume = {197}, number = {1}, pages = {56 – 63}, doi = {10.1006/jmsp.1999.7893} }
Herman M, Herregodts F, Georges R, Hepp M, Hadj Bachir I, Lecoutre M and Kleiner I (1999), "Spectroscopic investigation of vibration-rotation bands in acetaldehyde:: Focus on the nν3 (n=1-5) aldehyde CH stretch bands", Chemical Physics. Vol. 246(1-3), pp. 433 – 443. [Abstract] [BibTeX] [DOI]
Abstract: We describe experiments on acetaldehyde (12CH312CH16O) resulting in new or improved spectroscopic data on the nν3 (n=1-5) aldehyde CH stretching vibrational bands. The n=1 component is rotationally resolved using room temperature and supersonic jet Fourier transform spectroscopy, and vibration-rotation assignments are reported. The next two components (n=2, 3) are recorded at room temperature using Fourier transform spectroscopy, and the K-structure is resolved and assigned. The last two series of bands (n=4, 5) are observed but not resolved, using laser opto-acoustic spectroscopy. Effective vibrational constants (ω̃eff3=2938.53 cm-1, xeff33=55.75 cm-1) are obtained. Information is also provided on additional bands in the spectrum from 1300 to 14 000 cm-1, involving, in particular, the assignment of the K-structure in ν11 and 2ν1, from the jet-cooled and the room-temperature Fourier transform spectral data, respectively. A table updating the origin of most vibration-rotation bands in acetaldehyde previously assigned in the literature is provided.
BibTeX: @article{Herman1999a, author = {Herman, Michel and Herregodts, Frédéric and Georges, Robert and Hepp, Martin and Hadj Bachir, Ikhlef and Lecoutre, Michaël and Kleiner, Isabelle}, title = {Spectroscopic investigation of vibration-rotation bands in acetaldehyde:: Focus on the nν3 (n=1-5) aldehyde CH stretch bands}, journal = {Chemical Physics}, year = {1999}, volume = {246}, number = {1-3}, pages = {433 – 443}, doi = {10.1016/S0301-0104(99)00167-6} }
Herman M, Lievin J, Vander Auwera J and Campargue A (1999), "Global and accurate vibration Hamiltonians from high-resolution molecular spectroscopy", Advances in Chemical Physics. Vol. 108, pp. 1 – 330. [BibTeX]
BibTeX: @article{Herman1999, author = {Herman, Michel and Lievin, Jacques and Vander Auwera, Jean and Campargue, Alain}, title = {Global and accurate vibration Hamiltonians from high-resolution molecular spectroscopy}, journal = {Advances in Chemical Physics}, year = {1999}, volume = {108}, pages = {1 – 330} }
Hermans C, Vandaele AC, Carleer M, Fally S, Colin R, Jenouvrier A, Coquart B and Mérienne M-F (1999), "Absorption cross-sections of atmospheric constituents: NO2, O2, and H2O", Environmental Science and Pollution Research. Vol. 6(3), pp. 151 – 158. [Abstract] [BibTeX] [DOI]
Abstract: Absorption spectroscopy, which is widely used for concentration measurements of tropospheric and stratospheric compounds, requires precise values of the absorption cross-sections of the measured species. NO2, O2 and its collision-induced absorption spectrum, and H2O absorption cross-sections have been measured at temperature and pressure conditions prevailing in the Earth's atmosphere. Corrections to the generally accepted analysis procedures used to resolve the convolution problem are also proposed.
BibTeX: @article{Hermans1999, author = {Hermans, Christian and Vandaele, Ann C. and Carleer, Michel and Fally, Sophie and Colin, Réginald and Jenouvrier, Alain and Coquart, Bernard and Mérienne, Marie-France}, title = {Absorption cross-sections of atmospheric constituents: NO2, O2, and H2O}, journal = {Environmental Science and Pollution Research}, year = {1999}, volume = {6}, number = {3}, pages = {151 – 158}, doi = {10.1007/BF02987620} }
Herregodts F, Hepp M, Hurtmans D, Vander Auwera J and Herman M (1999), "Laser spectroscopy of the v1+3v3 absorption band in 12C2H2. II. Self-collisional lineshift measurements", Journal of Chemical Physics. Vol. 111(17), pp. 7961 – 7965. [Abstract] [BibTeX] [DOI]
Abstract: We have recorded the spectrum of the v1+3v3 band in 12C2H2, around 12676 cm-1, using an autoscan Ti:Sa spectrometer. Pressure-dependent line positions were determined from an absorption spectrum recorded using a long White-type multiple-pass cell. An optoacoustic cell with a constant, low acetylene pressure allowed reference line position wavenumbers to be measured simultaneously. In different experiments, the multiple-pass cell was filled with increasing acetylene pressures. Self-collisional lineshifts were determined for more than 30 P and R lines in the band. Line wavenumbers for the stronger lines were separately measured from an optoacoustic spectrum calibrated using the results of a previous investigation in the literature [X. Zhan and L. Halonen, J. Mol. Spectrosc. 160, 464 (1993)] and corrected for their pressure dependence using the presently determined self-collisional lineshifts. Lineshift parameters that are significantly different from the overall behavior in the band are unexpectedly observed for the R(17) and P(19) lines. This result is explained in terms of a different intermolecular behavior of the molecule in the upper J=18 rotation level, attributed to an intramolecular Coriolis-type coupling with a nearby state tentatively assigned as containing important excitation in v5, the cis-bend mode. © 1999 American Institute of Physics.
BibTeX: @article{Herregodts1999a, author = {Herregodts, F. and Hepp, M. and Hurtmans, D. and Vander Auwera, J. and Herman, M.}, title = {Laser spectroscopy of the v1+3v3 absorption band in 12C2H2. II. Self-collisional lineshift measurements}, journal = {Journal of Chemical Physics}, year = {1999}, volume = {111}, number = {17}, pages = {7961 – 7965}, doi = {10.1063/1.480130} }
Herregodts F, Hurtmans D, Vander Auwera J and Herman M (1999), "Laser spectroscopy of the v1+3v3 absorption band in 12C2H2. I. Pressure broadening and absolute line intensity measurements", Journal of Chemical Physics. Vol. 111(17), pp. 7954 – 7960. [Abstract] [BibTeX] [DOI]
Abstract: We have developed a Ti:Sa autoscan laser spectrometer and used it to perform a detailed investigation of individual line profiles in the v1 + 3v3 band of 12C2H2. Pressure self-broadening effects were measured for most lines with J″ values ranging from 0 to 22, and for pressures between 10 and 600 Torr. The high-pressure data points (p>250Torr) are fitted satisfactorily by a Voigt profile. Line narrowing, characterized by an underestimation of the Lorentz contribution to the Voigt profile, was observed for the low pressures range (p<150Torr), indicating the influence of molecular confinement. The two usual limit models (soft and hard collisions) were fitted to the observed line shapes in order to extract more precise information concerning the pressure broadening. The present results confirm the absence of strong vibrational dependence in the self-broadening coefficients. Absolute line intensities are also determined in the fitting procedure. No significant differences were found for the two pressure domains if the appropriate model in each range is used. © 1999 American Institute of Physics. 00141-5].
BibTeX: @article{Herregodts1999, author = {Herregodts, F. and Hurtmans, D. and Vander Auwera, J. and Herman, M.}, title = {Laser spectroscopy of the v1+3v3 absorption band in 12C2H2. I. Pressure broadening and absolute line intensity measurements}, journal = {Journal of Chemical Physics}, year = {1999}, volume = {111}, number = {17}, pages = {7954 – 7960}, doi = {10.1063/1.480129} }
Jenouvrier A, Mérienne M-F, Coquart B, Carleer M, Fally S, Vandaele AC, Hermans C and Colin R (1999), "Fourier Transform Spectroscopy of the O2 Herzberg Bands I. Rotational Analysis", Journal of Molecular Spectroscopy. Vol. 198(1), pp. 136 – 162. [Abstract] [BibTeX] [DOI]
Abstract: The absorption spectra of the O2 Herzberg band systems (A3Σ+u-X3Σ -g, c1Σ-u-X3Σ -g, and A′ 3Δu-X3Σ-g) lying in the wavelength region 240-300 nm were reinvestigated. The coupling of a long absorption cell and a high-resolution Fourier transform spectrometer has allowed the observation of numerous weak lines which were not reported previously. From the rotational analysis of the line positions, determined with an accuracy of 0.005 cm-1, the molecular constants of the A3Σ+u, v = 0-12, c1Σ-u, v = 2-19, and A′ 3Δu, v = 2-12 levels are improved significantly. The interaction between the A and c states is described quantitatively. A new interpretation of the perturbations observed in the energy region close to the dissociation limit is given which involves a weakly bound 3Πu state as the most probable perturbing state. © 1999 Academic Press.
BibTeX: @article{Jenouvrier1999, author = {Jenouvrier, Alain and Mérienne, Marie-France and Coquart, Bernard and Carleer, Michel and Fally, Sophie and Vandaele, Ann Carine and Hermans, Christian and Colin, Reginald}, title = {Fourier Transform Spectroscopy of the O2 Herzberg Bands I. Rotational Analysis}, journal = {Journal of Molecular Spectroscopy}, year = {1999}, volume = {198}, number = {1}, pages = {136 – 162}, doi = {10.1006/jmsp.1999.7950} }
Kleiner I, Georgest R, Heppt M and Herman M (1999), "High-resolution FT spectroscopic investigation of acetaldehyde around 7 μm", Journal of Molecular Spectroscopy. Vol. 193(1), pp. 228 – 230. [BibTeX] [DOI]
BibTeX: @article{Kleiner1999, author = {Kleiner, I. and Georgest, R. and Heppt, M. and Herman, M.}, title = {High-resolution FT spectroscopic investigation of acetaldehyde around 7 μm}, journal = {Journal of Molecular Spectroscopy}, year = {1999}, volume = {193}, number = {1}, pages = {228 – 230}, doi = {10.1006/jmsp.1998.7721} }
Mellouki A, Herman M, Demaison J, Lemoine B and Margulès L (1999), "Rotational Analysis of the ν7 Band in Furan (C4H4O)", Journal of Molecular Spectroscopy. Vol. 198(2), pp. 348 – 357. [Abstract] [BibTeX] [DOI]
Abstract: We recorded and analyzed the absorption spectrum of the ν7 fundamental band in furan, observed around 995 cm-1. Fourier transform (FT) spectroscopy was used at ULB to record the spectrum under room-temperature conditions, at 0.01 cm-1 instrumental resolution. Diode-laser (DL) spectroscopy in a supersonic jet was used to record some portions of the band at Lille, revealing the fine structure around the band center. Pure rotation (MMW) data in the upper state were also recorded at Lille. Some 5559 FT, 101 DL, and 23 MMW data were assigned in this work. We fitted, on one hand, the MMW and DL data together and, on the other hand, the MMW, DL, and FT data simultaneously using a weighted procedure, constraining the ground state constants to their value determined from the microwave data in the literature. The results from these fits are provided and the constants discussed. Ab initio calculations are also performed to provide a force field which is used to support the very strong increase with the vibrational excitation observed in the inertial defect determined from the experimental rotational constants. © 1999 Academic Press.
BibTeX: @article{Mellouki1999, author = {Mellouki, Abdeloihid and Herman, Michel and Demaison, Jean and Lemoine, Bernard and Margulès, Laurent}, title = {Rotational Analysis of the ν7 Band in Furan (C4H4O)}, journal = {Journal of Molecular Spectroscopy}, year = {1999}, volume = {198}, number = {2}, pages = {348 – 357}, doi = {10.1006/jmsp.1999.7955} }
Mellouki A, Vander Auwera J and Herman M (1999), "Rotation-vibration constants for the ν1, ν22, ν24, ν22 + ν24, and ground states in pyrrole (12C4H5N)", Journal of Molecular Spectroscopy. Vol. 193(1), pp. 195 – 203. [Abstract] [BibTeX] [DOI]
Abstract: We have recorded the infrared absorption spectrum of pyrrole at 0.005 cm-1 spectral resolution using a Fourier transform interferometer. The rotational analysis of the symmetric out-of-plane C-H bend 2201 fundamental band at 722.132993(5) cm-1 was performed, allowing 6760 lines to be assigned. These lines were fitted simultaneously to literature data on ν1 [A. Mellouki, R. Georges, M. Herman, D. L. Snavely, and S. Leytner, Chem. Phys. 220, 311-322 (1997)] and microwave lines [G. Wlodarczak, L. Martinache, J. Demaison, and B. P. Van Eijck, J. Mol. Spectrosc. 127, 200-208 (1988)]. A set of rotation parameters was determined for the ground state in Ir and IIIr representations, together with vibration-rotation constants for the ν1 = 1 and ν22 = 1 vibrational states. The fine structure in the strongest of the hot bands in that range was highlighted by division, from the experimental data, of the spectrum of the 2201 band, computed using the vibration-rotation parameters. The rotational assignment of 930 lines in the strongest hot band was performed. The 22012411 vibrational assignment is proposed, leading to x22,24 = 1.90 cm-1. The transition dipole matrix element for the 2201 band is estimated to \|〈ψ22\|μc\|ψ0〉\| = 2 × 10-4 D. © 1999 Academic Press.
BibTeX: @article{Mellouki1999a, author = {Mellouki, Abdeloihid and Vander Auwera, Jean and Herman, Michel}, title = {Rotation-vibration constants for the ν1, ν22, ν24, ν22 + ν24, and ground states in pyrrole (12C4H5N)}, journal = {Journal of Molecular Spectroscopy}, year = {1999}, volume = {193}, number = {1}, pages = {195 – 203}, doi = {10.1006/jmsp.1998.7724} }
Vandaele AC and Carleer M (1999), "Development of Fourier transform spectrometry for UV–visible differential optical absorption spectroscopy measurements of tropospheric minor constituents", Applied Optics. Vol. 38(12), pp. 2630 – 2639. [Abstract] [BibTeX] [DOI]
Abstract: Concentration measurements of trace gases in the atmosphere require the use of highly sensitive and precise techniques. The UV–visible differential optical absorption spectroscopy technique is one that is heavily used for tropospheric measurements. To assess the advantages and drawbacks of using a Fourier transform spectrometer, we built a differential optical absorption spectroscopy optical setup based on a Bruker IFS 120M spectrometer. The characteristics and the capabilities of this setup have been studied and compared with those of the more conventional grating-based instruments. Two of the main advantages of the Fourier transform spectrometer are (1) the existence of a reproducible and precise wave-number scale, which greatly simplifies the algorithms used to analyze the atmospheric spectra, and (2) the possibility of recording large spectral regions at relatively high resolution, enabling the simultaneous detection of numerous chemical species with better discriminating properties. The main drawback, on the other hand, is due to the fact that a Fourier transform spectrometer is a scanning device for which the scanning time is small compared with the total measurement time. It does not have the signal integration capabilities of the CCD or photodiode array-based grating spectrographs. The Fourier transform spectrometer therefore needs fairly large amounts of light and is limited to short to medium absorption path lengths when working in the UV. © 1999 Optical Society of America.
BibTeX: @article{Vandaele1999, author = {Vandaele, Ann Carine and Carleer, Michel}, title = {Development of Fourier transform spectrometry for UV–visible differential optical absorption spectroscopy measurements of tropospheric minor constituents}, journal = {Applied Optics}, year = {1999}, volume = {38}, number = {12}, pages = {2630 – 2639}, doi = {10.1364/AO.38.002630} }
Bach M, Georges R, Hepp M and Herman M (1998), "Slit-jet Fourier transform infrared spectroscopy in 12C2H4 : Cold and hot bands near 3000 cm-1", Chemical Physics Letters. Vol. 294(6), pp. 533 – 537. [Abstract] [BibTeX] [DOI]
Abstract: A Fourier transform interferometer was used to record the slit-jet absorption spectrum of 12C2H4 between 2500 and 3500 cm-1 at a spectral resolution of 0.02 cm-1. The rotational analysis of the ν9 and ν11 fundamental and ν2+ν12 combination bands is performed, effective rotational parameters are presented, and relative absorption intensities are measured. In addition, a few lines of the 2ν10+ν12 band are assigned. The selective sampling of vibrational hot bands in the jet is demonstrated using another experimental apparatus, with a heated slit.
BibTeX: @article{Bach1998, author = {Bach, M. and Georges, R. and Hepp, M. and Herman, M.}, title = {Slit-jet Fourier transform infrared spectroscopy in 12C2H4 : Cold and hot bands near 3000 cm-1}, journal = {Chemical Physics Letters}, year = {1998}, volume = {294}, number = {6}, pages = {533 – 537}, doi = {10.1016/S0009-2614(98)00889-6} }
Bernath P, Carleer M, Fally S, Jenouvrier A, Vandaele AC, Hermans C, Mérienne M-F and Colin R (1998), "The Wulf bands of oxygen", Chemical Physics Letters. Vol. 297(3-4), pp. 293 – 299. [Abstract] [BibTeX] [DOI]
Abstract: The Wulf bands of oxygen in the 240-290 nm spectral region are caused by collision-induced absorption of the Herzberg III (A′3Δu-X3Σ- g) system. These bands had been previously attributed to the oxygen dimer, (O2)2. Under atmospheric conditions the Wulf bands are thus the long-wavelength extension of the Herzberg continuum. Absorption of solar radiation by the Wulf bands may be an additional source of NO in the stratosphere. © 1998 Elsevier Science B.V. All rights reserved.
BibTeX: @article{Bernath1998, author = {Bernath, Peter and Carleer, Michel and Fally, Sophie and Jenouvrier, Alain and Vandaele, Ann Carine and Hermans, Christian and Mérienne, Marie-France and Colin, Reginald}, title = {The Wulf bands of oxygen}, journal = {Chemical Physics Letters}, year = {1998}, volume = {297}, number = {3-4}, pages = {293 – 299}, doi = {10.1016/S0009-2614(98)01149-X} }
Boudon V, Hepp M, Herman M, Pak I and Pierre G (1998), "High-Resolution Jet-Cooled Spectroscopy of SF6: The ν2 + ν6 Combination Band of 32SF6 and the ν3 Band of the Rare Isotopomers", Journal of Molecular Spectroscopy. Vol. 192(2), pp. 359 – 367. [Abstract] [BibTeX] [DOI]
Abstract: The Fourier transform infrared spectrum of SF6 was recorded in a supersonic expansion jet of an SF6/argon mixture. The SF6: Ar seeding ratio was 2:3. The instrumental bandwidth was 0.005 cm-1. A globar source and an MCT detector were used. A rotational temperature of approximately 30 K was achieved. The ν2 + ν6 combination band of 32SF6 was analyzed using a modified version of the spherical top data system (STDS) programs developed in Dijon. A very good fit was obtained for this band with an rms of 0.0036 cm-1. The effective Hamiltonian was developed up to fourth order for the ν2 + ν6 part, to second order for the ν2 and ground state parts, and to first order for the ν6 part. Five hundred twenty-one transitions were assigned, 40 of them reaching the F2u forbidden sublevel. The positions of the two F1u and F2u sublevels are found to be 991.276 and 989.487 cm-1, respectively. The ν3 band of the 33SF6 and 34SF6 isotopomers were also analyzed. Parameters and simulations are presented. A first detection of the ν3 Q branch of 36SF6 (0.02% natural abundance) is reported. © 1998 Academic Press.
BibTeX: @article{Boudon1998, author = {Boudon, V. and Hepp, M. and Herman, M. and Pak, I. and Pierre, G.}, title = {High-Resolution Jet-Cooled Spectroscopy of SF6: The ν2 + ν6 Combination Band of 32SF6 and the ν3 Band of the Rare Isotopomers}, journal = {Journal of Molecular Spectroscopy}, year = {1998}, volume = {192}, number = {2}, pages = {359 – 367}, doi = {10.1006/jmsp.1998.7699} }
Campargue A, Biennier L and Herman M (1998), "The visible absorption spectrum of 12C2 H2 III. The region 14500-17000 cm-1", Molecular Physics. Vol. 93(3), pp. 457 – 469. [Abstract] [BibTeX] [DOI]
Abstract: The absorption spectrum of 12C2 H2 has been recorded at high resolution by intracavity laser absorption spectroscopy between 14 500 cm-1 and 17 000 cm-1. Among the 32 bands which have been rotationally analysed 15 are newly observed, and improved rovibrational parameters are obtained for the others. The new resulting set of 26 vibrational levels is assigned by extrapolating the cluster model built from lower energy data (Abbouti Temsamani, M., and Herman, M., 1995, J. chem. Phys., 102, 6371) which allows vibrational energies and Bv rotational constants to be predicted. Intensity features are also discussed. © 1998 Taylor & Francis Group, LLC.
BibTeX: @article{Campargue1998, author = {Campargue, Alain and Biennier, Ludovic and Herman, Michel}, title = {The visible absorption spectrum of 12C2 H2 III. The region 14500-17000 cm-1}, journal = {Molecular Physics}, year = {1998}, volume = {93}, number = {3}, pages = {457 – 469}, doi = {10.1080/002689798169140} }
Carleer M, Colin R and Vandaele A (1998), "Using a Fourier transform spectrometer for tropospheric UV-Vis DOAS measurements", Proceedings of SPIE - The International Society for Optical Engineering. Vol. 3493, pp. 11 – 19. [Abstract] [BibTeX]
Abstract: Concentration measurements of trace gases in the atmosphere require the use of highly sensitive and precise techniques. The UV-Visible DOAS technique is one of them heavily used for tropospheric measurements. In order to assess the advantages and drawbacks of using a Fourier transform spectrometer, we have built a DOAS optical setup based on a Bruker IFS 120M spectrometer. The characteristics and capabilities of this setup have been studied and compared to those of the more conventional grating based instruments during several intercomparison campaigns. The main advantages of the FTS are: (i) the existence of a reproducible and precise wavenumber scale, which greatly simplifies the algorithms used to analyse the atmospheric spectra; and (ii) the possibility to record large spectral regions at relatively high resolution, enabling the simultaneous detection of numerous chemical species with better discriminating properties. The main drawback, on the other hand, is due to the fact that an FTS records high frequency signals and does not have the signal integration capabilities of the CCD based grating spectrographs. The FTS therefore needs fairly large amounts of light and is limited to short to medium absorption pathlengths.
BibTeX: @conference{Carleer1998, author = {Carleer, M. and Colin, R. and Vandaele, A.C.}, title = {Using a Fourier transform spectrometer for tropospheric UV-Vis DOAS measurements}, journal = {Proceedings of SPIE - The International Society for Optical Engineering}, year = {1998}, volume = {3493}, pages = {11 – 19} }
Carleer M, Fally S, Colin R, Jenouvrier A, Coquart B, Merienne M-F, Vandaele A and Hermans C (1998), "Fourier transform spectroscopy of atmospheric gases", Proceedings of SPIE - The International Society for Optical Engineering. Vol. 3493, pp. 94 – 103. [Abstract] [BibTeX]
Abstract: NO2 absorption cross-sections have been obtained at 220 K and 294 K at a resolution of 2 cm-1 from a series of spectra recorded with pure NO2 at pressures from 0.007 to 2 torr. The N2O4 absorption cross-section has been obtained at 220 K. The uncertainty in the NO2 cross-sections is estimated to be less than 3% for the spectral region below 40000 cm-1 at 294 K, 3% below 30000 cm-1 at 220 K. Temperature and pressure effects have been observed. Comparison with literature data show good agreement (± 2%) between 37500 and 20000 cm-1. O2 absorption spectra have been recorded at high (0.12 cm-1) and low (2 and 16 cm-1) resolution in the UV. A re-analysis of the three Herzberg band systems has been performed, extending the rotational assignment up to N'' = 31 and identifying several new vibrational bands. Determination of the integrated intensities and oscillator strengths of the bands has been performed. These values have been compared with data of the literature. Spectra recorded with increasing pressures of N2 or Ar show that the structured continuum overlapping the Herzberg bands cannot be explained by O2-O2 absorption, but comes from collision induced absorption (CIA). Low resolution spectra (2 and 16 cm-1) have also been recorded in the visible region in order to determine the (O2)2 absorption cross-section.
BibTeX: @conference{Carleer1998a, author = {Carleer, M. and Fally, S. and Colin, R. and Jenouvrier, A. and Coquart, B. and Merienne, M.-F. and Vandaele, A.C. and Hermans, Ch.}, title = {Fourier transform spectroscopy of atmospheric gases}, journal = {Proceedings of SPIE - The International Society for Optical Engineering}, year = {1998}, volume = {3493}, pages = {94 – 103} }
Focsa C, Bernath P and Colin R (1998), "The low-lying states of He2", Journal of Molecular Spectroscopy. Vol. 191(1), pp. 209 – 214. [Abstract] [BibTeX] [DOI]
Abstract: The near-infrared emission spectrum of He2, excited in a Be hollow cathode discharge, has been recorded at high resolution using a Fourier transform spectrometer. The c3Σg+-a3Σ u+ (0-0, 1-1, 2-2, 1-0, and 2-1) and C1Σg+-A1Σ u+ (0-0 and 1-1) transitions have been observed in the 9000-15000 cm spectral region. A global analysis of the six lowest excited states of He2 (C3Σg+, b3IIg, a3Σu+, C1Σg+, B1IIg, and A1Σu+) was carried out by combining our measurements with previously reported infrared data for the b3IIg-a3Σu+ system [S. A. Rogers et al., Mol. Phys. 63, 901 (1988)] and with laser measurements for the B1IIg-A1Σu+ transition [H. Solka et al., Mol. Phys. 60, 1179 (1987)]. To account for the fine structure in the a3Σu+ state, high precision r.f. measurements were included in the global fit. A consistent set of improved molecular constants was derived for the c3Σg+ (v = 0, 1, and 2), b3IIg (v = 0 and 1), a3Σu+ (v = 0, 1, and 2), C1Σg+ (v = 0 and 1), B1IIg (v = 0 and 1), and A1Σu+ (v = 0 and 1) levels. A study of the vibrational dependence of these constants was also performed, leading to the equilibrium parameters for the six electronic states. © 1998 Academic Press.
BibTeX: @article{Focsa1998b, author = {Focsa, C. and Bernath, P.F. and Colin, R.}, title = {The low-lying states of He2}, journal = {Journal of Molecular Spectroscopy}, year = {1998}, volume = {191}, number = {1}, pages = {209 – 214}, doi = {10.1006/jmsp.1998.7637} }
Focsa C, Bernath P, Mitzner R and Colin R (1998), "Fourier Transform Emission Spectroscopy of the A2Π-X2Σ+ Transition of BeD", Journal of Molecular Spectroscopy. Vol. 192(2), pp. 348 – 358. [Abstract] [BibTeX] [DOI]
Abstract: The A2Π-X2Σ+ Δv = 0 sequence of BeD was observed in the 19 500-20 800 cm-1 spectral region using a Fourier transform spectrometer. The emission spectrum was excited in a Be hollow cathode discharge lamp with a He/D2 gas mixture. The observed lines were assigned to the 0-0 to 6-6 bands. The Δν = -1 sequence was too weak to be seen in our Fourier transform spectra. We therefore used a previously recorded but unpublished arc emission spectrum to identify the 0-1 to 5-6 Δν = -1 bands. Consequently, all of the diagonal bands could be linked together and the vibrational intervals determined. The Δν = 0 and Δν = -1 data were fitted together in a global fit and effective constants derived. Using the information available from the study of the C2Σ+-X2Σ- system [R. Colin, C. Drèze, and M. Steinhauer, Can. J. Phys. 61, 641 (1983)], the ν = 8-12 vibrational levels of the ground state were added in a Dunham fit. A set of Dunham Y constants was determined for the X2Σ+ state along with traditional equilibrium parameters for the A2II excited state. The equilibrium bond lengths were found to be 1.341742(5) Å for the ground state and 1.33309(4) Å for the excited state. A reanalysis of the previously published A2Π-X2Σ+ 0-0 to 3-3 Δνv = 0 bands of BeT [D. De Greef and R. Colin, J. Mol. Spectrosc. 53, 455-465 (1974)] was also performed. © 1998 Academic Press.
BibTeX: @article{Focsa1998a, author = {Focsa, C. and Bernath, P.F. and Mitzner, R. and Colin, R.}, title = {Fourier Transform Emission Spectroscopy of the A2Π-X2Σ+ Transition of BeD}, journal = {Journal of Molecular Spectroscopy}, year = {1998}, volume = {192}, number = {2}, pages = {348 – 358}, doi = {10.1006/jmsp.1998.7700} }
Focsa C, Firth S, Bernath P and Colin R (1998), "Fourier transform emission spectroscopy of the A2Π-X2Σ+ system of BeH", Journal of Chemical Physics. Vol. 109(14), pp. 5795 – 5802. [Abstract] [BibTeX] [DOI]
Abstract: The A2Π-X2Σ+ transition of BeH was observed by Fourier transform emission spectroscopy using a hollow cathode discharge lamp. The 0-0 to 6-6 bands were rotationally analyzed and molecular constants extracted. The equilibrium rotational constants Be and bond lengths were found to be 10.33121(50) cm-1 and 1.34168(3) Å for the ground state and 10.46631(27) cm-1 and 1.33299(2) Å in the excited state. In order to link the diagonal bands together and to determine the vibrational constants, the 0-1 to 6-7 bands in an archival arc emission spectrum were also rotationally analyzed. In the X2Σ+ and A2Π states, the spectroscopic constants are nearly identical so the Δv=-1 bands were too weak to be seen in our Fourier transform spectra. Franck-Condon factors were calculated for the A2Π-X2Σ+ transition from Rydberg-Klein-Rees potential curves. These new rotational analyses now link up with the previous work on the 0-7, 0-8, 0-9, 1-9 and 1-10 bands of the C2Σ+-X2Σ+ system [R. Colin, C. Drèze, and M. Steinhauer, Can. J. Phys. 61, 641 (1983)]. Spectroscopic data are thus available for all bound ground state vibrational levels, v″=0-10, and a set of Dunham Y constants were determined. BeH joins the small group of chemically bound molecules for which a nearly complete set of ground state rovibronic energy levels are known experimentally. © 1998 American Institute of Physics.
BibTeX: @article{Focsa1998, author = {Focsa, C. and Firth, S. and Bernath, P.F. and Colin, R.}, title = {Fourier transform emission spectroscopy of the A2Π-X2Σ+ system of BeH}, journal = {Journal of Chemical Physics}, year = {1998}, volume = {109}, number = {14}, pages = {5795 – 5802}, doi = {10.1063/1.477201} }
Georges R, Herman M, Hilico J-C and Robert O (1998), "High-resolution FTIR spectroscopy using a jet: Sampling the rovibrational spectrum of 12CH4", Journal of Molecular Spectroscopy. Vol. 187(1), pp. 13 – 20. [Abstract] [BibTeX] [DOI]
Abstract: We have recorded high-resolution absorption spectra of 12CH4 cooled in ajet, using a Fourier transform interferometer. The expected nuclear spin symmetry conservation in the jet is exhibited from data recorded around 3000 cm-1 showing the relative intensity of the lines starting from the J″ = 2 para and ortho levels. Spectra recorded around 4300 cm-1 are used to validate existing rovibrational parameters. Spectra recorded around 6000 cm-1 allow new rovibrational assignments to be performed in the N = 4 polyad. In particular, lines in the V1 + V3 band are identified for the first time. © 1998 Academic Press.
BibTeX: @article{Georges1998, author = {Georges, Robert and Herman, Michel and Hilico, Jean-Claude and Robert, Olivier}, title = {High-resolution FTIR spectroscopy using a jet: Sampling the rovibrational spectrum of 12CH4}, journal = {Journal of Molecular Spectroscopy}, year = {1998}, volume = {187}, number = {1}, pages = {13 – 20}, doi = {10.1006/jmsp.1997.7462} }
Hepp M and Herman M (1998), "The jet cooled spectrum of ethane between 4000 and 4500 CM-1", Molecular Physics. Vol. 94(5), pp. 829 – 838. [Abstract] [BibTeX] [DOI]
Abstract: The jet cooled infrared absorption spectrum of ethane was recorded from 4000 to 4500 cm-1 using a high resolution Fourier transform interferometer (Bruker IFS120HR). The instrument resolution was 0.01 cm-1, the rotational temperature obtained was around 40 K. Ten combination bands were identified. Rovibrational assignments were performed, for the first time, concerning over 770 rovibrational lines. Band origins were obtained. Numerous perturbations are reported. © 1998 Taylor & Francis Ltd.
BibTeX: @article{Hepp1998a, author = {Hepp, M. and Herman, M.}, title = {The jet cooled spectrum of ethane between 4000 and 4500 CM-1}, journal = {Molecular Physics}, year = {1998}, volume = {94}, number = {5}, pages = {829 – 838}, doi = {10.1080/002689798167674} }
Hepp M, Herregodts F and Herman M (1998), "Fourier transform infrared jet spectroscopy using a heated slit source", Chemical Physics Letters. Vol. 294(6), pp. 528 – 532. [Abstract] [BibTeX] [DOI]
Abstract: A supersonic slit-jet apparatus with a large heated slit nozzle apparatus used in combination with a high-resolution Fourier transform infrared spectrometer is described. The production of stable and reproducible expansions of samples, liquid under STP conditions, is demonstrated. The selective observation of vibrational hot bands is also achieved, with gas-phase species. The optimal available spectral resolution of the apparatus is illustrated.
BibTeX: @article{Hepp1998, author = {Hepp, M. and Herregodts, F. and Herman, M.}, title = {Fourier transform infrared jet spectroscopy using a heated slit source}, journal = {Chemical Physics Letters}, year = {1998}, volume = {294}, number = {6}, pages = {528 – 532}, doi = {10.1016/S0009-2614(98)00888-4} }
Herman M, El Idrissi M, Pisarchik A, Campargue A, Gaillot A-C, Biennier L, Di Lonardo G and Fusina L (1998), "The vibrational energy levels in acetylene. III. 12C2D2", Journal of Chemical Physics. Vol. 108(4), pp. 1377 – 1389. [Abstract] [BibTeX] [DOI]
Abstract: We have performed the rovibrational analysis of the absorption spectrum of 12C2D2 between 5150 and 8000 cm-1, recorded by Fourier transform absorption spectroscopy, and between 12 800 and 16 600 cm-1, recorded by intracavity laser absorption spectroscopy. Respectively 10 and 9 bands are reported for the first time in each range. Improved or new rovibrational parameters were obtained for 34 vibrational levels altogether. The vibrational energies we obtained, together with those reported in the literature, were taken into account to model the vibrational energy pattern in 12C2D2(X̃ 1Σ+g). The analysis was performed in successive steps, inferring each time suitable parameters. The 44/55, 11/33, 12/33, and 1/244 quartic order anharmonic resonances were introduced during the procedure. They altogether define vibrational clusters which are characterized by only two dynamical constants of motion, Ns = V1 + V2 + V3 and k = l4 + l5. © 1998 American Institute of Physics.
BibTeX: @article{Herman1998, author = {Herman, M. and El Idrissi, M.I. and Pisarchik, A. and Campargue, A. and Gaillot, A.-C. and Biennier, L. and Di Lonardo, G. and Fusina, L.}, title = {The vibrational energy levels in acetylene. III. 12C2D2}, journal = {Journal of Chemical Physics}, year = {1998}, volume = {108}, number = {4}, pages = {1377 – 1389}, doi = {10.1063/1.475352} }
Rbaihi E, Belafhal A, Vander Auwera J, Naïm S and Fayt A (1998), "Fourier transform spectroscopy of carbonyl sulfide from 4800 to 8000 cm-1 and new global analysis of 16O12C32S", Journal of Molecular Spectroscopy. Vol. 191(1), pp. 32 – 44. [Abstract] [BibTeX] [DOI]
Abstract: We have measured the FT spectrum of natural OCS from 4800 to 8000 cm-1 with a near Doppler resolution and a line-position accuracy between 2 and 8 × 10-4 cm-1. For the normal isotopic species 16O12C32S, 37 vibrational transitions have been analyzed for both frequencies and intensities. We also report six bands of 16O13C34S, five bands of 16O13C32S, two bands of 16O12C33S, and two bands of 18O12C32S. Important effective Herman-Wallis terms are explained by the anharmonic resonances between closely spaced states. As those results complete the study of the Fourier transform spectra of natural carbonyl sulfide from 1800 to 8000 cm-1, a new global rovibrational analysis of 16O12C32S has been performed. We have determined a set of 148 molecular parameters, and a statistical agreement is obtained with all the available experimental data. © 1998 Academic Press.
BibTeX: @article{Rbaihi1998, author = {Rbaihi, E. and Belafhal, A. and Vander Auwera, J. and Naïm, S. and Fayt, A.}, title = {Fourier transform spectroscopy of carbonyl sulfide from 4800 to 8000 cm-1 and new global analysis of 16O12C32S}, journal = {Journal of Molecular Spectroscopy}, year = {1998}, volume = {191}, number = {1}, pages = {32 – 44}, doi = {10.1006/jmsp.1998.7616} }
Vandaele A, Hermans C, Simon P, Carleer M, Colin R, Fally S, Mérienne M, Jenouvrier A and Coquart B (1998), "Measurements of the NO2 absorption cross-section from 42 000 cm-1 to 10 000 cm-1 (238-1000 nm) at 220 K and 294 K", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 59(3-5), pp. 171 – 184. [Abstract] [BibTeX] [DOI]
Abstract: The NO2 absorption cross-section has been measured from 42 000 to 10 000 cm-1 (238-1000 nm) with a Fourier transform spectrometer (at the resolution of 2 cm-1, 0.01 nm at 240 nm to 0.2 nm at 1000 nm) and a 5 m temperature controlled multiple reflection cell. The uncertainty on the cross-section is estimated to be less than 3% below 40 000 cm-1 (λ > 250 nm) at 294 K, 3% below 30 000 cm-1 (λ > 333 nm) at 220 K, but reaches 10% for higher wavenumbers. Temperature and pressure effects have been observed. Comparison with data from the literature generally shows a good agreement for wavenumbers between 37 500 and 20 000 cm-1 (267-500 nm). Outside these limits, the difference can reach several percent. © 1998 Elsevier Science Ltd. All rights reserved.
BibTeX: @article{Vandaele1998, author = {Vandaele, A.C. and Hermans, C. and Simon, P.C. and Carleer, M. and Colin, R. and Fally, S. and Mérienne, M.F. and Jenouvrier, A. and Coquart, B.}, title = {Measurements of the NO2 absorption cross-section from 42 000 cm-1 to 10 000 cm-1 (238-1000 nm) at 220 K and 294 K}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {1998}, volume = {59}, number = {3-5}, pages = {171 – 184}, doi = {10.1016/S0022-4073(97)00168-4} }
Youssoufi Y, Lievin J, Vander Auwera J, Herman M, Fedorov A and Snavely D (1998), "The ground electronic state of 1,-dichloroethane II. Experimental investigation of the fundamental and overtone vibrations", Molecular Physics. Vol. 94(3), pp. 473 – 484. [Abstract] [BibTeX] [DOI]
Abstract: The absorption spectrum of 1,-dichloroethane has been recorded under various experimental-conditions, between 50cm−1 and 10000cm−1 using Fourier transform spectroscopy, and-between 10800cm−1 and 17400cm−1 using optoacoustic laser spectroscopy. The assignment of the fundamental bands of the trans and gauche isomers was confirmed using in particular the results of recent ab initio calculations (El Youssoufi et al., 1998, Molec. Phys.,). The first overtone and combination bands were assigned for the first time using a variety of criteria including the band type and, in some cases, the spacing between clumps of rotational lines. Emphasis is placed on the CH progression of bands. Most of the results concern bands from the more abundant trans isomer, up to the near infrared range. Bands are tentatively assigned to the gauche species in the mid and near infrared regions and to the trans rotamer in the visible range. Vibrational frequencies and anharmonic parameters are obtained. © 1998 Taylor & Francis Group, LLC.
BibTeX: @article{Youssoufi1998, author = {Youssoufi, Y.E. and Lievin, J. and Vander Auwera, J. and Herman, M. and Fedorov, A. and Snavely, D.L.}, title = {The ground electronic state of 1,-dichloroethane II. Experimental investigation of the fundamental and overtone vibrations}, journal = {Molecular Physics}, year = {1998}, volume = {94}, number = {3}, pages = {473 – 484}, doi = {10.1080/002689798167980} }
Barry J, Locke G, Scollard D, Sidebottom H, Treacy J, Clerbaux C, Colin R and Franklin J (1997), "1,1,1,3,3,-pentafluorobutane (HFC-365mfc): Atmospheric degradation and contribution to radiative forcing", International Journal of Chemical Kinetics. Vol. 29(8), pp. 607 – 617. [Abstract] [BibTeX] [DOI]
Abstract: The rate constant for the reaction of the hydroxyl radical with 1,1,1,3,3-pentafluorobutane (HFC-365mfc) has been determined over the temperature range 278-323 K using a relative rate technique. The results provide a value of k(OH + CF3CH2CF2CH3) = 2.0 × 10-12 exp(- 1750 ± 400/T) cm3 molecule-1 s-1 based on k(OH + CH3CCl3) = 1.8 × 10-12 exp (- 1550 ± 150/T) cm3 molecule-1 s-1 for the rate constant of the reference reaction. Assuming the major atmospheric removal process is via reaction with OH in the troposphere, the rate constant data from this work gives an estimate of 10.8 years for the tropospheric lifetime of HFC-365mfc. The overall atmospheric lifetime obtained by taking into account a minor contribution from degradation in the stratosphere, is estimated to be 10.2 years. The rate constant for the reaction of Cl atoms with 1,1,1,3,3-pentafluorobutane was also determined at 298 ± 2 K using the relative rate method, k(Cl + CF3CH2CF2CH3) = (1.1 ± 0.3) × 10-15 cm3 molecule-1 s-1. The chlorine initiated photooxidation of CF3CH2CF2CH3 was investigated from 273-330 K and as a function of O2 pressure at 1 atmosphere total pressure using Fourier transform infrared spectroscopy. Under all conditions the major carbon-containing products were CF2O and CO2, with smaller amounts of CF3O3CF3. In order to ascertain the relative importance of hydrogen abstraction from the - CH2 - and - CH3 groups in CF3CH2CF2CH3, rate constants for the reaction of OH radicals and Cl atoms with the structurally similar compounds CF3CH2CCl2F and CF3CH2CF3 were also determined at 298 K k(OH + CF3CH2CCl2F) = (8 ± 3) × 10-16 cm3 molecule-1 s-1; k(OH + CF3CH2CF3) = (3.5 ± 1.5) × 10-16 cm3 molecule-1 s-1; k(Cl + CF3CH2CCl2F) = (3.5 ± 1.5) × 10-17 cm3 molecule-1 s-1; k(C; + CF3CH2F3) < 1 × 10-17 cm3 molecule-1 s-1. The results indicate that the most probable site for H-atom abstraction from CF3CH2CF2CH3 is the methyl group and that the formation of carbonyl compounds containing more than a single carbon atom will be negligible under atmospheric conditions, carbonyl difluoride and carbon dioxide being the main degradation products. Finally, accurate infrared absorption cross-sections have been measured for CF3CH2CF2CH3, and jointly used with the calculated overall atmospheric lifetime of 10.2 years, in the NCAR chemical-radiative model, to determine the radiative forcing of climate by this CFC alternative. The steady-state Halocarbon Global Warming Potential, relative to CFC-11, is 0.17. The Global Warming Potentials relative to CO2 are found to be 2210, 790, and 250, for integration time-horizons of 20, 100, and 500 years, respectively. © 1997 John Wiley & Sons, Inc.
BibTeX: @article{Barry1997, author = {Barry, John and Locke, Garrett and Scollard, Donncha and Sidebottom, Howard and Treacy, Jack and Clerbaux, Cathy and Colin, Reginald and Franklin, James}, title = {1,1,1,3,3,-pentafluorobutane (HFC-365mfc): Atmospheric degradation and contribution to radiative forcing}, journal = {International Journal of Chemical Kinetics}, year = {1997}, volume = {29}, number = {8}, pages = {607 – 617}, note = {All Open Access, Bronze Open Access}, doi = {10.1002/(SICI)1097-4601(1997)29:8<607::AID-KIN6>3.0.CO;2-Y} }
Coxon JA and Colin R (1997), "Born-Oppenheimer breakdown effects from rotational analysis of the A1Σ+-x1Σ+ band system of BeH+, BeD+, and BeT+", Journal of Molecular Spectroscopy. Vol. 181(1), pp. 215 – 223. [Abstract] [BibTeX] [DOI]
Abstract: The A1Σ+-X1Σ+ band system of BeH+, BeD+, and BeT+ has been photographed at high resolution and rotationally analyzed. Together with literature data (W. W. Watson and R. F. Humphreys, Phys. Rev. 52, 318-321 (1937)) for υ″ = 7-10 of BeH+, the data set samples vibrational levels that extend up to ≈2/3 and ≈1/2 of the well depths of the X and A states, respectively. The measured line positions were employed in a global least-squares fit of the molecular Hamiltonians for the two states that take account of Born-Oppenheimer breakdown effects and in which a modified Lennard-Jones (MLJ) function is employed for the potential energy. The fit reproduces the measurements to within the estimated accuracy (≈0.05 cm-1). © 1997 Academic Press, Inc.
BibTeX: @article{Coxon1997, author = {Coxon, John A. and Colin, R.}, title = {Born-Oppenheimer breakdown effects from rotational analysis of the A1Σ+-x1Σ+ band system of BeH+, BeD+, and BeT+}, journal = {Journal of Molecular Spectroscopy}, year = {1997}, volume = {181}, number = {1}, pages = {215 – 223}, doi = {10.1006/jmsp.1996.7153} }
De Maré GR, Panchenko YN and Auwera JV (1997), "Structure of the high-energy conformer of 1,3-butadiene", Journal of Physical Chemistry A. Vol. 101(22), pp. 3998 – 4004. [Abstract] [BibTeX] [DOI]
Abstract: The experimental vibrational frequencies of s-trans-1,3-butadiene, for which the assignments are well-established, are used to determine the scale factors for its quantum mechanical force field obtained at the MP2/6-31G//MP2/6-31G level of theory. The scale factors are then transferred to the MP2/6-31G//MP2/ 6-31G force fields of the s-cis and s-gauche rotamers and their theoretical frequencies calculated. Comparison of the vibrational frequencies of these three species indicates a special region of the IR spectrum of 1,3-butadiene in the gas phase (720-790 cm-1) in which only a band attributable to the s-gauche rotamer should be present; i.e., it should be free both of the observed IR bands of the s-trans and of the calculated vibrational frequencies of the s-cis conformer. Investigation of the medium- and high-resolution IR spectra of 1,3-butadiene in the gas phase reveals the presence of a band at 749.22(20) cm-1 possessing the typical B contour (consistent with A symmetry, C2 group). Rotational analysis of the medium-resolution spectrum of this band yields the rotational constants A″ - B″ = 0.4478(27) cm-1 and A′ - B̄′ = 0.4455(25) cm1, only about one-third of the experimental values for s-trans-1,3-butadiene. This identifies the band as belonging to the high-energy conformer of 1,3-butadiene. The agreement between the experimental and theoretical values of the band center (749 vs 735 cm-1), the clear B type contour, and the extremely complicated character of the high-resolution spectrum of the band at 749.22 cm-1 strongly suggest that the geometry of the high-energy conformer of 1,3-butadiene in the gas phase is nonplanar s-gauche and not planar s-cis.
BibTeX: @article{DeMare1997, author = {De Maré, George R. and Panchenko, Yurii N. and Auwera, Jean Vander}, title = {Structure of the high-energy conformer of 1,3-butadiene}, journal = {Journal of Physical Chemistry A}, year = {1997}, volume = {101}, number = {22}, pages = {3998 – 4004}, doi = {10.1021/jp970478y} }
El Youssoufi Y, Georges R, Liévin J and Herman M (1997), "High-Resolution Spectroscopic Investigation of v16 in trans-1,2-Dichloroethane", Journal of Molecular Spectroscopy. Vol. 186(2), pp. 239 – 245. [Abstract] [BibTeX] [DOI]
Abstract: We report on the first detailed rovibrational analysis in 1,2-dichloroethane. It concerns the a-type v16 absorption band of gaseous trans-1,2-dichloroethane at 1232 cm-1, which we have recorded using a Fourier transform interferometer, under room temperature and jet-cooled experimental conditions. The rotational analysis of the almost diatomic-like prominent R and P structures in v16 is performed for trans-1,2-12C2H435Cl2 and trans-1,2-12C2H435Cl37Cl. The nuclear spin statistics is discussed for various isotopomers and isomers of 1,2-dichloroethane. The complex absorption pattern observed at the band center is tentatively assigned in terms of overlapping Q branches, arising from fundamental bands involving different isotopomers in natural abundance (with 35Cl and 37Cl), and from related hot bands involving the three lowest vibrational modes in the molecule, v6, v10, and v18. © 1997 Academic Press.
BibTeX: @article{ElYoussoufi1997, author = {El Youssoufi, Y. and Georges, R. and Liévin, J. and Herman, M.}, title = {High-Resolution Spectroscopic Investigation of v16 in trans-1,2-Dichloroethane}, journal = {Journal of Molecular Spectroscopy}, year = {1997}, volume = {186}, number = {2}, pages = {239 – 245}, doi = {10.1006/jmsp.1997.7445} }
Elyoussoufi Y, Herman M, Liévin J and Kleiner I (1997), "Ab initio and experimental investigation of the vibrational energy pattern in N2O4: The mid and near infrared ranges", Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. Vol. 53(6), pp. 881 – 894. [Abstract] [BibTeX] [DOI]
Abstract: Extensive ab initio calculations are performed concerning N2O4 in the ground electronic state, at the MP4 and CMRCI levels of theory, using the 6-31G* and cc-pVTZ basis sets. Special care is devoted to internal degrees of freedom characterizing the quasi van der Waals NN bond, namely the torsion and the NN stretch vibrational modes. The role of the methodology is investigated with the help of previous literature results. It is shown that most properties are significantly better described by MP4 than by MP2, but that a variational multireference method, like CMRCI, is however required for all properties linked to the NN bond. The ab initio vibrational analysis is merged with the one of absorption spectra recorded at medium resolution between 700 and 7000 cm-1, using a Fourier transform interferometer. The resulting set of effective vibrational frequencies and anharmonicities is provided. The height of the torsional potential energy barrier is calculated to be 2000 cm-1, at the best level of theory (CMRCI/cc-pVTZ), in agreement with the highest experimental value available. © 1997 Elsevier Science B.V.
BibTeX: @article{Elyoussoufi1997, author = {Elyoussoufi, Y. and Herman, M. and Liévin, J. and Kleiner, I.}, title = {Ab initio and experimental investigation of the vibrational energy pattern in N2O4: The mid and near infrared ranges}, journal = {Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy}, year = {1997}, volume = {53}, number = {6}, pages = {881 – 894}, doi = {10.1016/S1386-1425(96)01774-X} }
Firth S, Coheur PF, Mitzner R, Carleer M, Campbell EEB, Colin R and Kroto HW (1997), "The dispersed laser-induced fluorescence spectrum of gas-phase C60 at 308 nm", Journal of Physics B: Atomic, Molecular and Optical Physics. Vol. 30(11), pp. L393–L400. [Abstract] [BibTeX] [DOI]
Abstract: We have recorded the dispersed laser-induced fluorescence spectrum of gas-phase C60 ablated from a rotating copper cylinder by 308 nm radiation from a XeCl excimer laser. At vibrational energies below 7000 cm-1 the spectrum consists of three progressions of transitions to the electronic ground state ending on the odd vibrational levels of the lowest frequency t2u mode, with the lowest hu and gu modes as additional origins or on the vibrational levels of the third hg mode with two quanta of the lowest gu mode and the combination hu(1)+gu(1) as the additional origins. At higher vibrational energies, the observed bands become more complex and have yet to be analysed.
BibTeX: @article{Firth1997, author = {Firth, Steven and Coheur, Pierce F. and Mitzner, Rolf and Carleer, Michel and Campbell, Eleanor E. B. and Colin, Reginald and Kroto, Harold W.}, title = {The dispersed laser-induced fluorescence spectrum of gas-phase C60 at 308 nm}, journal = {Journal of Physics B: Atomic, Molecular and Optical Physics}, year = {1997}, volume = {30}, number = {11}, pages = {L393–L400}, doi = {10.1088/0953-4075/30/11/003} }
Georges BR, Bach M and Herman M (1997), "High resolution FTIR spectroscopy using a slit jet: Sampling the overtone spectrum of 12C2H4", Molecular Physics. Vol. 90(3), pp. 381 – 388. [Abstract] [BibTeX] [DOI]
Abstract: A Fourier transform interferometer was used to record the slit-jet cooled overtone absorption spectrum of 12C2H4 between 3800 cm−1 and 7900 cm−1, at a spectral resolution of 0·02 cm−1. The experimental set-up and its technical performance are described. The spectral data are exemplified with the help of six selected bands, at 4288·40, 4312·63, 4321·77, 4328·65, 4514·657 and 6150·978 cm−1, whose rotational analysis is performed for the first time. The two lower energy bands, both b type, were not previously reported at all. They are tentatively assigned to the anharmonically resonant pair υ2 + υ6 + υ12 and υ6 + 2υ10 + υ12. © 1997 Taylor & Francis Group, LLC.
BibTeX: @article{Georges1997a, author = {Georges, By R. and Bach, M. and Herman, M.}, title = {High resolution FTIR spectroscopy using a slit jet: Sampling the overtone spectrum of 12C2H4}, journal = {Molecular Physics}, year = {1997}, volume = {90}, number = {3}, pages = {381 – 388}, doi = {10.1080/002689797172499} }
Georges R, Van Der Vorst D, Herman M and Hurtmans D (1997), "Ar and Self-Pressure Broadening Coefficient of the R(11), 5v3 Line of 12C2H2", Journal of Molecular Spectroscopy. Vol. 185(1), pp. 187 – 188. [BibTeX] [DOI]
BibTeX: @article{Georges1997, author = {Georges, R. and Van Der Vorst, D. and Herman, M. and Hurtmans, D.}, title = {Ar and Self-Pressure Broadening Coefficient of the R(11), 5v3 Line of 12C2H2}, journal = {Journal of Molecular Spectroscopy}, year = {1997}, volume = {185}, number = {1}, pages = {187 – 188}, doi = {10.1006/jmsp.1997.7372} }
Hepp M, Georges R and Herman M (1997), "The ν6 + ν10 band of ethane", Chemical Physics Letters. Vol. 275(5-6), pp. 513 – 518. [Abstract] [BibTeX] [DOI]
Abstract: A Fourier transform interferometer was used to record the slit-jet cooled overtone absorption spectrum of ethane around 2.3 μm, at a spectral resolution of 0.01 cm-1. The rotational temperature was determined to be 35 Κ. A band observed around 4343 cm-1, of perpendicular type, was analysed. 139 lines were assigned to 7 different subbands. One of these subbands, Κ'ΔΚ = -2, shows torsional splittings. Effective rotational parameters were obtained for each subband. A strong perturbation obscures the Κ'ΔΚ = +1 subband, which thus could not be assigned. The vibrational band was assigned to the ν6 + ν10 combination band on the basis of the Coriolis ξ constant, which was found to be ξ6+ 10 = 0.26(3). The band origin was determined to be ν06+ 10 = 4342.56(25) cm-1. © 1997 Published by Elsevier Science B.V.
BibTeX: @article{Hepp1997, author = {Hepp, M. and Georges, R. and Herman, M.}, title = {The ν6 + ν10 band of ethane}, journal = {Chemical Physics Letters}, year = {1997}, volume = {275}, number = {5-6}, pages = {513 – 518}, doi = {10.1016/S0009-2614(97)00778-1} }
Mellouki A, Georges R, Herman M, Snavely DL and Leytner S (1997), "Spectroscopic investigation of ground state pyrrole (12C4H5N): The N-H stretch", Chemical Physics. Vol. 220(3), pp. 311 – 322. [Abstract] [BibTeX] [DOI]
Abstract: We have recorded the infrared absorption spectrum of pyrrole at 0.005 cm-1 spectral resolution using a Fourier transform interferometer. The rotational analysis of the fundamental N-H stretch (110) at 3530.811343(82) cm-1 was performed. A set of 13 upper state rovibrational parameters was determined, allowing the 2715 assigned rovibrational lines to be reproduced with a standard deviation of 1.3 10-3 cm-1. An attempt to record the fundamental band under slit-jet conditions is reported. The role of hot bands accompanying the series of the N-H stretch excitation is investigated. Effective vibrational parameters - ω01, X011, Y111, X1,24 - are obtained. The lower level in the hot band series is unambiguously identified as the V24 = 1 level, by retrieving X1,24 independently, from other spectral data. The observation of the complex band pattern accompanying the N-H series in the higher overtone range is discussed with the help of new data, recorded around the 150 band at different temperatures using intracavity laser optoacoustic spectroscopy. © 1997 Elsevier Science B.V.
BibTeX: @article{Mellouki1997, author = {Mellouki, Abdeloihid and Georges, Robert and Herman, Michel and Snavely, Deanne L. and Leytner, Svetlana}, title = {Spectroscopic investigation of ground state pyrrole (12C4H5N): The N-H stretch}, journal = {Chemical Physics}, year = {1997}, volume = {220}, number = {3}, pages = {311 – 322}, doi = {10.1016/S0301-0104(97)00136-5} }
Vander Auwera J and Kleiner I (1997), "The far infrared spectrum of 3,3,3-trifluoropropene", Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. Vol. 53(11), pp. 1701 – 1703. [Abstract] [BibTeX] [DOI]
Abstract: The far infrared absorption spectrum of 3,3,3-trifluoropropene has been recorded using Fourier transform spectroscopy allowing to measure the position of the torsional fundamental band ν21 to 81 ± 5 cm-1 and thus to reduce its uncertainty resulting from the previously reported measurements. © 1997 Elsevier Science B.V.
BibTeX: @article{VanderAuwera1997, author = {Vander Auwera, J. and Kleiner, I.}, title = {The far infrared spectrum of 3,3,3-trifluoropropene}, journal = {Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy}, year = {1997}, volume = {53}, number = {11}, pages = {1701 – 1703}, doi = {10.1016/s1386-1425(97)00049-8} }
Winand R, Van Ham P, Colin R and Milojevic D (1997), "An attempt to quantify electrodeposit metallographic growth structures", Journal of the Electrochemical Society. Vol. 144(2), pp. 428 – 436. [Abstract] [BibTeX] [DOI]
Abstract: A method is proposed to characterize quantitatively metallographic cross-sectional structures of electrodeposits pertaining to the BR, FT, FT-UD, and UD types in Fischer's classification which makes use of only three parameters to evaluate in three zones parallel to the substrate. The method is manual, but research is in progress to make it automatic on the basis of a specific image analysis program. The method should also be useful to characterize any structured deposit obtained by methods other than electrodeposition.
BibTeX: @article{Winand1997, author = {Winand, René and Van Ham, Philippe and Colin, Renaud and Milojevic, Dragomir}, title = {An attempt to quantify electrodeposit metallographic growth structures}, journal = {Journal of the Electrochemical Society}, year = {1997}, volume = {144}, number = {2}, pages = {428 – 436}, doi = {10.1149/1.1837427} }
Abbouti Temsamani M and Herman M (1996), "Anharmonic resonances in monodeuteroacetylene (12C2HD)", Chemical Physics Letters. Vol. 260(1-2), pp. 253 – 256. [Abstract] [BibTeX] [DOI]
Abstract: Published data on the Fourier transform spectrum of 12C2HD in the overtone range, from Liévin et al. [Chem. Phys. 10 (1995) 419] and Abbouti Temsamani and Herman [Mol. Phys. 79 (1993) 359], are revisited by taking into account the (1/255) anharmonic resonance. A dedicated Hamiltonian is used to build interacting clusters. New vibrational parameters are obtained which account for previously reported anomalous spectral features.
BibTeX: @article{AbboutiTemsamani1996, author = {Abbouti Temsamani, M. and Herman, M.}, title = {Anharmonic resonances in monodeuteroacetylene (12C2HD)}, journal = {Chemical Physics Letters}, year = {1996}, volume = {260}, number = {1-2}, pages = {253 – 256}, doi = {10.1016/0009-2614(96)00880-9} }
Aboussaïd A, Carleer M, Hurtmans D, Biémont E and Godefroid M (1996), "Hyperfine structure of Sc I by infrared fourier transform spectroscopy", Physica Scripta. Vol. 53(1), pp. 28 – 32. [Abstract] [BibTeX] [DOI]
Abstract: The spectrum of scandium was recorded in the infrared region using a high resolution Fourier transform spectrometer and a hollow-cathode discharge. Hyperfine structures of the lines connecting the 3d24s and 3d4s4p level systems of Sc45I were observed between 4000 and 5000cm-1. The structures were not completely resolved but the individual line contributions to the complex profiles were simulated using the 3d24s 4FJ hyperfine structure constants previously measured with a high precision by laser techniques. We investigate the possibility of extracting the hyperfine constants of the 3d4s4p levels from a least-squares fit of the line profiles, assuming a Doppler lineshape and theoretical relative intensities. New results are presented for 12 levels.
BibTeX: @article{Aboussaid1996, author = {Aboussaïd, A. and Carleer, M. and Hurtmans, D. and Biémont, E. and Godefroid, M.R.}, title = {Hyperfine structure of Sc I by infrared fourier transform spectroscopy}, journal = {Physica Scripta}, year = {1996}, volume = {53}, number = {1}, pages = {28 – 32}, doi = {10.1088/0031-8949/53/1/004} }
Camy-Peyret C, Bergqvist B, Galle B, Carleer M, Clerbaux C, Colin R, Fayt C, Goutail F, Nunes-Pinharanda M, Pommereau J, Hausmann M, Platt U, Pundt I, Rudolph T, Hermans C, Simon P, Vandaele A, Plane J and Smith N (1996), "Intercomparison of instruments for tropospheric measurements using differential optical absorption spectroscopy", Journal of Atmospheric Chemistry. Vol. 23(1), pp. 51 – 80. [Abstract] [BibTeX] [DOI]
Abstract: The results of an intercomparison campaign of eight different long path UV-visible DOAS instruments measuring NO2, O3 and SO2 concentrations in a moderately polluted urban site are presented. For effective optical path lengths of 230 and 780 m the overall spread of these measurements (± 1 σ) are 5 x 1010, 6 x 1010 and 1 x 1010 molec·cm-3 (2.0, 2.4, and 0.4 ppb) for these molecules respectively when all instruments used a common set of absorption cross sections. The remaining differences are not completely random and the systematic differences are attributed to the different retrieval methods used for each instrument.
BibTeX: @article{CamyPeyret1996, author = {Camy-Peyret, C. and Bergqvist, B. and Galle, B. and Carleer, M. and Clerbaux, C. and Colin, R. and Fayt, C. and Goutail, F. and Nunes-Pinharanda, M. and Pommereau, J.P. and Hausmann, M. and Platt, U. and Pundt, I. and Rudolph, T. and Hermans, C. and Simon, P.C. and Vandaele, A.C. and Plane, J.M.C. and Smith, N.}, title = {Intercomparison of instruments for tropospheric measurements using differential optical absorption spectroscopy}, journal = {Journal of Atmospheric Chemistry}, year = {1996}, volume = {23}, number = {1}, pages = {51 – 80}, doi = {10.1007/BF00058704} }
Coheur P, Carleer M and Colin R (1996), "The absorption cross sections of C60 and C70 in the visible-UV region", Journal of Physics B: Atomic, Molecular and Optical Physics. Vol. 29(21), pp. 4987 – 4995. [Abstract] [BibTeX] [DOI]
Abstract: Absorption cross sections of gas phase C60 and C70 in the 40 000 to 16 000 cm-1 region have been determined. The results are based on the combination of absorbance measurements of fullerene vapour, produced by the sublimation of samples in quartz double cells, and the vapour pressure measurements of the literature for solvent-free solid fullerenes. The gas phase cross sections are compared to those derived from molar extinction coefficients of C60 and C70 in hexane solutions and highlight the problems associated with the evaporation of solvent-containing fullerenes.
BibTeX: @article{Coheur1996, author = {Coheur, P.F. and Carleer, M. and Colin, R.}, title = {The absorption cross sections of C60 and C70 in the visible-UV region}, journal = {Journal of Physics B: Atomic, Molecular and Optical Physics}, year = {1996}, volume = {29}, number = {21}, pages = {4987 – 4995}, doi = {10.1088/0953-4075/29/21/013} }
Georges R, Liévin J, Herman M and Perrin A (1996), "The v1 band in N2O3", Chemical Physics Letters. Vol. 256(6), pp. 675 – 678. [Abstract] [BibTeX] [DOI]
Abstract: The v1 fundamental band in N2O3 was recorded in absorption at high spectral resolution with a Fourier Transform interferometer, under jet cooled experimental conditions. The rotational structure, corresponding to 44 K rotational temperature, could be analysed, leading to a set of precise upper state parameters. The absence of b-type lines in the spectrum, expected to occur from the direction of the Q1 normal coordinate with respect to the principal axes of inertia, is fully justified by ab initio calculations performed at the MP2/6-31G * level, confirming the decisive role of the polarizing NO2 chromophore in tilting the corresponding induced dipole moment towards the direction of the a axis. The calculations also provide equilibrium geometry parameters.
BibTeX: @article{Georges1996, author = {Georges, R. and Liévin, J. and Herman, M. and Perrin, A.}, title = {The v1 band in N2O3}, journal = {Chemical Physics Letters}, year = {1996}, volume = {256}, number = {6}, pages = {675 – 678}, doi = {10.1016/0009-2614(96)00510-6} }
Modugno G, De Natale P, Bellini M, Inguscio M, Di Lonardo G, Fusina L and Vander Auwera J (1996), "Precise measurement of molecular dipole moments with a tunable far-infrared Stark spectrometer: Application to HOCl", Journal of the Optical Society of America B: Optical Physics. Vol. 13(8), pp. 1645 – 1649. [Abstract] [BibTeX] [DOI]
Abstract: Stark measurement of the electric dipole moment components of H16O35Cl is performed with a tunable far-infrared spectrometer at the European Laboratory for Nonlinear Spectroscopy, Firenze, Italy. Two pure rotational transitions are analyzed, namely, the 11,1-00,0 at approximately 628 GHz and the asymmetry doublet 43,2-32,1, 43,1-32,2 at approximately 3.1 THz. The values obtained for μa and μb represent the first reported measurement of dipole moments from far-infrared transitions with an accuracy up to several parts in 104. © 1996 Optical Society of America.
BibTeX: @article{Modugno1996, author = {Modugno, G. and De Natale, P. and Bellini, M. and Inguscio, M. and Di Lonardo, G. and Fusina, L. and Vander Auwera, J.}, title = {Precise measurement of molecular dipole moments with a tunable far-infrared Stark spectrometer: Application to HOCl}, journal = {Journal of the Optical Society of America B: Optical Physics}, year = {1996}, volume = {13}, number = {8}, pages = {1645 – 1649}, doi = {10.1364/JOSAB.13.001645} }
Perrin A, Flaud J-M, Camy-Peyret C, Hurtmans D and Herman M (1996), "The 2ν3, 4ν2, 2ν2 + ν3 and 2ν3 - ν3 bands of 14N16O2: Line positions and intensities", Journal of Molecular Spectroscopy. Vol. 177(1), pp. 58 – 65. [Abstract] [BibTeX] [DOI]
Abstract: High resolution Fourier transform absorption spectra of the 14N16O2 molecule recorded in the 3000-3400 cm-1 and 1520-1600 cm-1 spectral regions have been analyzed. In this way lines of the 2ν3, 4ν2, 2ν2 + ν3, and 2ν3 - ν3 bands of 14N16O2 have been assigned with Ka values ranging from O to 8 and N values up to 60. The spin-rotation energy levels were very satisfactorily reproduced using a theoretical model which takes explicitly into account both the Coriolis interaction between the spin-rotation levels of the (021) vibrational state and those of (040) and of (002), and the spin-rotation resonances within (021), (040), and (002). As a consequence, precise vibrational band centers and rotational, spin-rotation, and coupling constants were obtained for the triad (040), (002), (021) of interacting states of 14N16O2. In addition, using a large set of individual 2ν3, 4ν2, and 2ν2 + ν3 experimental line intensities at 3.2 μm, we have determined precisely the 2ν2 + ν3 and 2ν3 transition moment constants of 14N16O2. On the other hand, the transition moment constants of the 2ν3 - ν3 and 2ν2 + ν3 - 2ν2 bands were derived from those of the corresponding ν3 cold band. Finally, a comprehensive list of line positions and intensities of the interacting 4ν2, 2ν3, 2ν2 + ν3, and 2ν3 - ν3 bands of 14N16O2 has been generated at 3.2 μm and 6.2 μm, respectively, © 1996 Academic Press, Inc.
BibTeX: @article{Perrin1996, author = {Perrin, A. and Flaud, J.-M. and Camy-Peyret, C. and Hurtmans, D. and Herman, M.}, title = {The 2ν3, 4ν2, 2ν2 + ν3 and 2ν3 - ν3 bands of 14N16O2: Line positions and intensities}, journal = {Journal of Molecular Spectroscopy}, year = {1996}, volume = {177}, number = {1}, pages = {58 – 65}, doi = {10.1006/jmsp.1996.0117} }
Ram R, Morbi Z, Guo B, Zhang K-Q, Bernath P, Auwera JV, Johns J and Davis S (1996), "Infrared spectra of hot HF and DF", Astrophysical Journal, Supplement Series. Vol. 103(1), pp. 247 – 254. [Abstract] [BibTeX] [DOI]
Abstract: New Fourier transform emission measurements were obtained for HF and DF at a temperature of 2300°C. Both pure rotation and vibration-rotation lines were measured with a precision of about 0.0005 cm-1. These new lines were combined with previously measured data to give improved rotational constants for the vibrational levels υ = 0-5. The HF molecule is the most convenient monitor of 19F abundances in cool stars.
BibTeX: @article{Ram1996, author = {Ram, R.S. and Morbi, Z. and Guo, B. and Zhang, K.-Q. and Bernath, P.F. and Auwera, J. Vander and Johns, J.W.C. and Davis, S.P.}, title = {Infrared spectra of hot HF and DF}, journal = {Astrophysical Journal, Supplement Series}, year = {1996}, volume = {103}, number = {1}, pages = {247 – 254}, note = {All Open Access, Bronze Open Access}, doi = {10.1086/192277} }
Temsamani MA and Herman M (1996), "The vibrational energy pattern in 12C2H2(II): Vibrational clustering and rotational structure", Journal of Chemical Physics. Vol. 105(4), pp. 1355 – 1362. [Abstract] [BibTeX] [DOI]
Abstract: We achieve a systematic modeling of all rovibrational levels in the 12C2H2 (X̃1Σg+) molecule, which is tested up to the near infrared range. It is based on the cluster picture, which was demonstrated to block diagonalize the full vibrational energy matrix, and to allow unraveling the vibrational energy pattern in 12C2H2, up to 12 000 cm-1 [see M. Abbouti Temsamani and M. Herman, J. Chem. Phys. 102, 6371 (1995)]. Each of those clusters, which are called here V-clusters, is made of pure vibrational type diagonal and off-diagonal matrix elements. That model is extended to take care of the rotational structure, defining the V/l/C-cluster model. In a first step J-dependent terms are included in the diagonal elements of the V-clusters, and rotational l resonance off-diagonal matrix elements are included, leading to couple specific V-cluster matrices, resulting into so-called V/l-clusters. This extension is quantitatively demonstrated to reproduce the reported effective principal rotational constant and effective higher order distortion constants, for four selected clusters of levels: those containing V1+V3, V1+V2+V3, 3V3 and V2+3V3. In the case of the 3ν3 range, new FTIR spectra recorded around 9700 cm-1 are used. The related experimental conditions and new observed spectral features are briefly presented. A further extension of the model is then accomplished to include Coriolis-type interaction, by coupling V/l-clusters using a systematic mechanism. That step, defining the model of V/l/C-clusters, allows to suggest assignment for extra rovibrational lines observed around 3ν3. Those various steps are supported by a consistent picture involving constants of the motion, starting with three pseudoquantum numbers in the case of V-cluster, ns,nr,k, from which two, ns,nr and then one nr remain when defining respectively the V/l-cluster and V/l/C-cluster matrices. © 1996 American Institute of Physics.
BibTeX: @article{Temsamani1996, author = {Temsamani, Mohammed Abbouti and Herman, Michel}, title = {The vibrational energy pattern in 12C2H2(II): Vibrational clustering and rotational structure}, journal = {Journal of Chemical Physics}, year = {1996}, volume = {105}, number = {4}, pages = {1355 – 1362}, doi = {10.1063/1.472989} }
Vandaele A, Hermans C, Simon P, Van Roozendael M, Guilmot J, Carleer M and Colin R (1996), "Fourier transform measurement of NO2 absorption cross-section in the visible range at room temperature", Journal of Atmospheric Chemistry. Vol. 25(3), pp. 289 – 305. [Abstract] [BibTeX] [DOI]
Abstract: New laboratory measurements of NO2 absorption cross-section were performed using a Fourier transform spectrometer at 2 and 16 cm-1 (0.03 and 0.26 nm at 400 nm) in the visible range (380-830 nm) and at room temperature. The use of a Fourier transform spectrometer leads to a very accurate wavenumber scale (0.005 cm-1, 8 x 10-5 nm at 400 nm). The uncertainty on the new measurements is better than 4%. Absolute and differential cross-sections are compared with published data, giving an agreement ranging from 2 to 5% for the absolute values. The discrepancies in the differential cross-sections can however reach 18%. The influence of the cross-sections on the ground-based measurement of the stratospheric NO2 total amount is also investigated.
BibTeX: @article{Vandaele1996, author = {Vandaele, A.C. and Hermans, C. and Simon, P.C. and Van Roozendael, M. and Guilmot, J.M. and Carleer, M. and Colin, R.}, title = {Fourier transform measurement of NO2 absorption cross-section in the visible range at room temperature}, journal = {Journal of Atmospheric Chemistry}, year = {1996}, volume = {25}, number = {3}, pages = {289 – 305}, doi = {10.1007/BF00053797} }
Campargue A, Abbouti Temsamani M and Herman M (1995), "The absorption spectrum of acetylene in the 2ν2 + 3ν3 region. A test of the cluster model", Chemical Physics Letters. Vol. 242(1-2), pp. 101 – 105. [Abstract] [BibTeX] [DOI]
Abstract: Three new weak bands of 12C2H2 at 13473.69, 13493.87 and 13787.97 cm-1 have been recorded by intracavity laser absorption spectroscopy and rotationally analyzed. Their presence was anticipated, on the basis of the cluster model recently presented by Abbouti Temsamani and Herman. The band energies and upper rotational parameters are well reproduced. The comparison between predicted and observed relative band intensities, including those previously reported in the literature in the range investigated, is briefly discussed. © 1995.
BibTeX: @article{Campargue1995a, author = {Campargue, Alain and Abbouti Temsamani, Mohammed and Herman, Michel}, title = {The absorption spectrum of acetylene in the 2ν2 + 3ν3 region. A test of the cluster model}, journal = {Chemical Physics Letters}, year = {1995}, volume = {242}, number = {1-2}, pages = {101 – 105}, doi = {10.1016/0009-2614(95)00711-C} }
Campargue A, Permogorov D, Bach M, Temsamani MA, Auwera JV, Herman M and Fujii M (1995), "Overtone spectroscopy in nitrous oxide", The Journal of Chemical Physics. Vol. 103(14), pp. 5931 – 5938. [Abstract] [BibTeX] [DOI]
Abstract: The near infrared and visible absorption spectrum of nitrous oxide 14N216O has been recorded by Fourier transform absorption spectroscopy, between 6500 and 11 000 cm-1, and by Intracavity Laser Absorption Spectroscopy, between 11700 and 15 000 cm -1. Nineteen new bands are observed and, altogether, 34 cold and 10 hot bands are rotationally analyzed. The related upper term values, vibrational assignments, and principal rotational constants, as well as the relative band intensities are quantitatively discussed in terms of the formation of vibrational clusters, on the basis of the effective Hamiltonian developed by J. L. Teffo, V. I. Perevalov and O. M. Lyulin [J. Mol. Spectrosc. 168, 390 (1994)]. © 1995 American Institute of Physics.
BibTeX: @article{Campargue1995, author = {Campargue, Alain and Permogorov, Dmitri and Bach, Mohamed and Temsamani, Mohammed Abbouti and Auwera, Jean Vander and Herman, Michel and Fujii, Masaaki}, title = {Overtone spectroscopy in nitrous oxide}, journal = {The Journal of Chemical Physics}, year = {1995}, volume = {103}, number = {14}, pages = {5931 – 5938}, doi = {10.1063/1.470473} }
Errera Q, Vanderauwera J, Belafhal A and Fayt A (1995), "Absolute intensities in 16o12c32s: The 2500-3100 cm-1", Journal of Molecular Spectroscopy. Vol. 173(2), pp. 347 – 369. [Abstract] [BibTeX] [DOI]
Abstract: About 400 absolute intensities have been measured for six bands(5 Σ-Σ and 1 Π-Σ bands) of 16O12C32S in the region of the ν1 + ν3 band near 3.4 μm. The majority of these bands exhibit weak to very strong Herman-Wallis behavior as a result of various anharmonic and l-type resonances between the upper levels involved. The individual line intensities were treated in two different ways. First, they were fitted to usual effective formulae, leading to the band strengths and Herman-Wallis factors. Second, the line intensities in the five Σ-Σ bands were fitted to a model taking explicitly into account the various anharmonic and I-type resonances between the upper levels. This treatment showed that these resonances quantitatively explain to a large extent the Herman-Wallis behavior observed. © 1995 Academic Press, Inc.
BibTeX: @article{Errera1995, author = {Errera, Q. and Vanderauwera, J. and Belafhal, A. and Fayt, A.}, title = {Absolute intensities in 16o12c32s: The 2500-3100 cm-1}, journal = {Journal of Molecular Spectroscopy}, year = {1995}, volume = {173}, number = {2}, pages = {347 – 369}, doi = {10.1006/jmsp.1995.1240} }
Georges R, Durry G, Bach M, Pétrisse R, Jost R and Herman M (1995), "Multinozzle supersonic expansion for Fourier transform absorption spectroscopy", Chemical Physics Letters. Vol. 246(6), pp. 601 – 606. [Abstract] [BibTeX] [DOI]
Abstract: A new supersonic expansion made of several, up to 31 aligned nozzles, on top of a set of powerful Roots blowers has been built. Adequate optics allowed the recording of infrared absorption spectra in a cell with a Fourier transform interferometer, at high spectral resolution. The system was tested with N2O, between 2000 and 4800 cm-1. The ν1 + 2ν2 + ν3 combination band, estimated to be some 10000 times weaker than the ν2 fundamental, could be observed among all the other expected bands, thus setting a limit for the sensitivity of the system. The formation of large N2O clusters was observed. © 1995.
BibTeX: @article{Georges1995, author = {Georges, R. and Durry, G. and Bach, M. and Pétrisse, R. and Jost, R. and Herman, M.}, title = {Multinozzle supersonic expansion for Fourier transform absorption spectroscopy}, journal = {Chemical Physics Letters}, year = {1995}, volume = {246}, number = {6}, pages = {601 – 606}, doi = {10.1016/0009-2614(95)01161-4} }
Held A and Herman M (1995), "High resolution spectroscopic study of the first overtone of the NH stretch and of the fundamentals of the CH stretches in pyrrole", Chemical Physics. Vol. 190(2-3), pp. 407 – 417. [Abstract] [BibTeX] [DOI]
Abstract: We have examined the first overtone NH stretching region and the fundamental CH stretching region of gas phase pyrrole (C4H5N), using high resolution Fourier transform spectra. The first overtone NH stretch has been rotationally analysed using an asymmetric top model and was found to exhibit two separate perturbations. These perturbations produce line splittings and anomalous intensity patterns in the spectrum which are briefly discussed. Hot band transitions, one of them red-shifted and others likely to overlap the main cold transition are also discussed. Three bands observed around 3100 cm-1 were also rotationally analysed, using a symmetric top Hamiltonian, and assigbed to three of the four closely overlapping fundamentals of the CH stretch vibrations. Evidence was obtained for the fourth expected CH fundamental. © 1995.
BibTeX: @article{Held1995, author = {Held, A. and Herman, M.}, title = {High resolution spectroscopic study of the first overtone of the NH stretch and of the fundamentals of the CH stretches in pyrrole}, journal = {Chemical Physics}, year = {1995}, volume = {190}, number = {2-3}, pages = {407 – 417}, doi = {10.1016/0301-0104(94)00377-M} }
Lehmann K, Herman M and Mills I (1995), "Preface", Chemical Physics. Vol. 190(2-3), pp. 157 – 158. [BibTeX] [DOI]
BibTeX: @article{Lehmann1995, author = {Lehmann, K.K. and Herman, M. and Mills, I.M.}, title = {Preface}, journal = {Chemical Physics}, year = {1995}, volume = {190}, number = {2-3}, pages = {157 – 158}, doi = {10.1016/0301-0104(95)90029-2} }
Liévin J, Abbouti Temsamani M, Gaspard P and Herman M (1995), "Overtone spectroscopy and dynamics in monodeuteroacetylene (C2HD)", Chemical Physics. Vol. 190(2-3), pp. 419 – 445. [Abstract] [BibTeX] [DOI]
Abstract: Complementary experimental, ab initio and dynamical investigations are reported on monodeuteroacetylene, C2HD (X̃1Σ+). All experimental spectroscopic results previously reported in the literature on C2HD, i.e. from 500 to 16000 cm-1 are gathered. New results are included, which are obtained from the analysis of absorption data recorded with a Fourier transform interferometer at high resolution between 4600 and 9000 cm-1. The presence of numerous weak bands along the whole spectral range is analysed in terms of systematic anharmonic couplings. The entire set of energy data is then used to produce thirty-five vibrational frequencies and anharmonicities from a fit of the vibrational energies to a Dunham-type expansion, and the vibrational level density is extrapolated, up to higher energy. One- and two-dimensional potential energy and dipole moment surfaces refined from new ab initio results are fitted to a selected set among those experimental data, associated to the stretch overtones. The iterative procedure involving an original package of computer programs is described. The evolution of the overtone intensities of the CH and CD stretches, up to η = 4, is interpreted on that basis in terms of electric and mechanical anharmonicity contributions. Eventually, dynamical aspects are studied thanks to the newly introduced vibrograms, which allow to obtain the time recurrences of the vibrational dynamics. Using the Gutzwiller and Berry-Tabor trace formulas, these vibrational recurrences are semiclassically assigned to periodic orbits of the classical Hamiltonian given by the Dunham expansion. © 1995.
BibTeX: @article{Lievin1995, author = {Liévin, J. and Abbouti Temsamani, M. and Gaspard, P. and Herman, M.}, title = {Overtone spectroscopy and dynamics in monodeuteroacetylene (C2HD)}, journal = {Chemical Physics}, year = {1995}, volume = {190}, number = {2-3}, pages = {419 – 445}, doi = {10.1016/0301-0104(94)00378-N} }
Temsamani MA and Herman M (1995), "The vibrational energy levels in acetylene 12C2H 2: Towards a regular pattern at higher energies", The Journal of Chemical Physics. Vol. 102(16), pp. 6371 – 6384. [Abstract] [BibTeX] [DOI]
Abstract: We have gathered 122 known experimental data concerning the vibrational energy levels of acetylene, C2H2, up to 12 000 cm -1. We have fitted the data simultaneously to a model based on the clustering of the levels induced by a set of eight anharmonic resonances. That set is carefully built from the literature information on various isotopomers of acetylene. The model takes full advantage of the anharmonic pattern and systematically block diagonalizes the entire vibrational energy matrix. The 122 input energies are reproduced within a standard deviation of 0.74 cm -1 with 35 fitted parameters. Decisive support to the model is brought by using the resulting vibrational parameters and matrix eigenvectors to reproduce energies, principal rotational parameters, and relative intensity features. The cluster picture is discussed, in terms of the 7 normal modes of vibration in acetylene, according to the theoretical model developed by Kellman [M. E. Kellman and G. Chen, J. Chem. Phys. 95, 8671 (1991)]. © 1995 American Institute of Physics.
BibTeX: @article{Temsamani1995, author = {Temsamani, Mohammed Abbouti and Herman, Michel}, title = {The vibrational energy levels in acetylene 12C2H 2: Towards a regular pattern at higher energies}, journal = {The Journal of Chemical Physics}, year = {1995}, volume = {102}, number = {16}, pages = {6371 – 6384}, note = {All Open Access, Bronze Open Access}, doi = {10.1063/1.469353} }
Auwera JV, Holland J, Jensen P and Johns J (1994), "The ν6 band system of c3o2 near 540 cm-11", Journal of Molecular Spectroscopy. Vol. 163(2), pp. 529 – 540. [Abstract] [BibTeX] [DOI]
Abstract: The infrared spectrum of the ν6 band system of carbon suboxide, C3O2, has been recorded between 500 and 600 cm-1 at a resolution of 0.002 cm-1. Altogether 23 bands have been assigned. They correspond to transitions ν6 + nν7 ← nν7, n ≤ 9, where ν6 is the asymmetric CCO bending mode and ν7 is the very anharmonic CCC bending mode. Among these bands, 20 have been rotationally analyzed and 1220 lines assigned. The line positions were fitted to effective parameters which characterize these 20 vibrational levels in the ν6 state. The results of the fits were then fitted so a semirigid bender model in order to determine the effective CCC bending potential function in the ν6 state. © 1994 Academic Press, Inc.
BibTeX: @article{Auwera1994, author = {Auwera, J. Vander and Holland, J.K. and Jensen, P. and Johns, J.W.C.}, title = {The ν6 band system of c3o2 near 540 cm-11}, journal = {Journal of Molecular Spectroscopy}, year = {1994}, volume = {163}, number = {2}, pages = {529 – 540}, doi = {10.1006/jmsp.1994.1045} }
Clerbaux C and Colin R (1994), "A reinvestigation of the b3Σ--x3Σ- transition of the so radical", Journal of Molecular Spectroscopy. Vol. 165(2), pp. 334 – 348. [Abstract] [BibTeX] [DOI]
Abstract: The B3Σ--X3Σ- transition of the SO radical has been reinvestigated at high resolution for two isotopomers (32SO16O) and 32SO18O rotational analysis of several bands has led to a reassignment of the branches and to a new set of molecular constants for the v′ = 0 and v′ = 1 levels of the B state. A limiting curve of predissociation of the B3Σ- state by a shallow C3Π state has been obtained, which yields a precise value of the dissociation energy of the X3Σ- state: D″e = 43 680 ± 5 cm-1. Many new rotational perturbations were observed in the B3Σ- state, but a complete understanding of these was not possible. © 1994 Academic Press, Inc.
BibTeX: @article{Clerbaux1994a, author = {Clerbaux, C. and Colin, R.}, title = {A reinvestigation of the b3Σ--x3Σ- transition of the so radical}, journal = {Journal of Molecular Spectroscopy}, year = {1994}, volume = {165}, number = {2}, pages = {334 – 348}, doi = {10.1006/jmsp.1994.1137} }
Clerbaux C and Colin R (1994), "Determination of the infrared cross sections and global warming potentials of 1,1,2‐trifluoroethane (HFC‐143)", Geophysical Research Letters. Vol. 21(22), pp. 2377 – 2380. [Abstract] [BibTeX] [DOI]
Abstract: The Global Warming Potentials (GWPs) of CH2F‐CHF2 (HFC‐143) have been estimated for different time horizons. Radiative forcings associated with this CFC alternative have been derived relative to CFC‐11 and CO2 by introducing laboratory measured absorption cross sections into a coupled chemical‐radiative model. Copyright 1994 by the American Geophysical Union.
BibTeX: @article{Clerbaux1994, author = {Clerbaux, C. and Colin, R.}, title = {Determination of the infrared cross sections and global warming potentials of 1,1,2‐trifluoroethane (HFC‐143)}, journal = {Geophysical Research Letters}, year = {1994}, volume = {21}, number = {22}, pages = {2377 – 2380}, note = {All Open Access, Green Open Access}, doi = {10.1029/94GL02365} }
Herman M and Pisarchik A (1994), "Spectroscopy of C2D2 in the 3ν3 Region", Journal of Molecular Spectroscopy. Vol. 164(1), pp. 210 – 218. [Abstract] [BibTeX] [DOI]
Abstract: The absorption spectrum of C2D2 in the region of 3νCD is recorded at high resolution using a Fourier transform spectrometer. Sixteen bands have been observed, from which 14 are rotationally analyzed. Absolute intensities are provided for those with an upper state of Σ+u symmetry. Vibrational parameter are obtained for the stretching vibrations. © 1994 Academic Press, Inc.
BibTeX: @article{Herman1994, author = {Herman, M. and Pisarchik, A.}, title = {Spectroscopy of C2D2 in the 3ν3 Region}, journal = {Journal of Molecular Spectroscopy}, year = {1994}, volume = {164}, number = {1}, pages = {210 – 218}, doi = {10.1006/jmsp.1994.1067} }
Hurtmans D, Auwera J and Herman M (1994), "The ν1 + ν3 - ν3 hot band of BrNO", Chemical Physics Letters. Vol. 227(6), pp. 588 – 592. [Abstract] [BibTeX] [DOI]
Abstract: A line-removal method is used to artificially retrieve some information on weak overlapped bands in dense high-resolution spectra. This method consists of dividing the data - recorded with a Fourier transform spectrometer - by the computed spectrum of the main overlapping band. It is first demonstrated on N2O. It is then applied to the ν1 + ν3 - ν3 band of BrNO, in the region of the strong ν1 fundamental, leading to the following results: A′=2.82506(3) cm-1, B′=0.12596(2) cm-1 and ν0=1798.622(1) cm-1. © 1994.
BibTeX: @article{Hurtmans1994, author = {Hurtmans, D. and Auwera, J.Vander and Herman, M.}, title = {The ν1 + ν3 - ν3 hot band of BrNO}, journal = {Chemical Physics Letters}, year = {1994}, volume = {227}, number = {6}, pages = {588 – 592}, doi = {10.1016/0009-2614(94)00869-8} }
Kleiner I and Herman M (1994), "The fundamental ν14 band of acetaldehyde", Journal of Molecular Spectroscopy. Vol. 167(2), pp. 300 – 313. [Abstract] [BibTeX] [DOI]
Abstract: The room temperature absorption spectrum of the ν14 CCH bending fundamental band of acetaldehyde (CH3CHO) has been recorded with a Fourier transform interferometer at a resolution of 0.00186 cm-1. The spectrum exhibits c-type transitions which have been assigned up to values of J′ ≤ 20 and K′a ≤ 9 for the A-type transitions and of J′ ≤ 15 and K′a < 7 for the E-type transitions. All data could not be fitted simultaneously to measurement precision. A partial fit, gathering some 277 lines of A-type and 75 of E-type, could be achieved with a RMS deviation of 0.000594 cm-1, i.e., about twice the measurement precision. © 1994 Academic Press, Inc.
BibTeX: @article{Kleiner1994, author = {Kleiner, I. and Herman, M.}, title = {The fundamental ν14 band of acetaldehyde}, journal = {Journal of Molecular Spectroscopy}, year = {1994}, volume = {167}, number = {2}, pages = {300 – 313}, doi = {10.1006/jmsp.1994.1237} }
Kou Q, Guelachvili G, Abbouti Temsamani M and Herman M (1994), "The absorption spectrum of C2H2 around v+ vy. energy standards in the 1.5 jj-m region and vibrational clustering", Canadian Journal of Physics. Vol. 72(11-12), pp. 1241 – 1250. [Abstract] [BibTeX] [DOI]
Abstract: We have recorded the Fourier transform absorption spectrum of acetylene, C2H2, at high resolution, around 6500 cm"1. The positions of the strongest rovibrational lines are measured with respect to the rovibrational lines in 3-0 of CO. They provide secondary calibration standards in that range with an accuracy of 3 X 104 cm1. The rotational analysis of the data gives evidence of five vibrational levels of 2+ symmetry, in addition to the bright combination level (1010°0°). This is demonstrated to strictly fit the predicted anharmonic resonance pattern in that region, which permits the vibrational assignment of those extra transitions. Study of the relative intensities of the reported vibrational transitions suggests the need to include new quartic anharmonic couplings. This is supported by the rovibrational analysis of the cold bands around 8500 cm1, involving the (1110°0°) bright level, which is also presented. © 1994 Canadian Science Publishing. All rights reserved.
BibTeX: @article{Kou1994, author = {Kou, Q. and Guelachvili, G. and Abbouti Temsamani, M. and Herman, M.}, title = {The absorption spectrum of C2H2 around v+ vy. energy standards in the 1.5 jj-m region and vibrational clustering}, journal = {Canadian Journal of Physics}, year = {1994}, volume = {72}, number = {11-12}, pages = {1241 – 1250}, doi = {10.1139/p94-160} }
Perrin A, Flaud J, Camy-Peyret C, Hurtmans D, Herman M and Guelachvili G (1994), "The ν2 + ν3 and ν2 + ν3 - ν2 bands of 14n16o2: Line positions and intensities", Journal of Molecular Spectroscopy. Vol. 168(1), pp. 54 – 66. [Abstract] [BibTeX] [DOI]
Abstract: High-resolution Fourier transform spectra recorded in the 2270-2400 cm-1 and 1520-1600 cm-1 spectral regions have been used to measure, up to very high N values, the positions of lines with Ka = 0-9 of the ν2 + ν3 and ν2 + ν3 - ν2 bands of 14N16O2 as well as their absolute intensities and a self broadening coefficient γ0 = 0.095 ± 0.032 cm-1 atm-1 (at 292 K). The spin-rotation energy levels were very satisfactorily reproduced using a theoretical model which explicitly takes into account both the Coriolis interaction between the spin-rotation levels of the (011) vibrational state and those of (030), and the spin-rotation resonances within (011) and (030). As a consequence, precise vibrational band centers and rotational, spin-rotation, and coupling constants were obtained for the diad (030), (011) of interacting states for 14N16O2. In addition, using a large set of individual ν2 + ν3 line intensities, we have determined precisely the ν2 + ν3 transition moments of 14N16O2. On the other hand, the transition moments of the ν2 + ν3 - ν2 and 3ν2 - ν2 bands were derived from those of the corresponding ν3 and 2ν2 cold bands. Finally, a comprehensive list of line positions and intensities of the interacting ν2 + ν3, 3ν2 and ν2 + ν3 - ν2, 3ν2 - ν2 bands of 14N16O2 has been generated at 4.2 and 6.2 μm, respectively. © 1994 Academic Press, Inc.
BibTeX: @article{Perrin1994, author = {Perrin, A. and Flaud, J.M. and Camy-Peyret, C. and Hurtmans, D. and Herman, M. and Guelachvili, G.}, title = {The ν2 + ν3 and ν2 + ν3 - ν2 bands of 14n16o2: Line positions and intensities}, journal = {Journal of Molecular Spectroscopy}, year = {1994}, volume = {168}, number = {1}, pages = {54 – 66}, doi = {10.1006/jmsp.1994.1259} }
Guilmot J, Mélen F and Herman M (1993), "Rovibrational Parameters for cis-Nitrous Acid", Journal of molecular spectroscopy. Vol. 160(2), pp. 401 – 410. [Abstract] [BibTeX] [DOI]
Abstract: We have recorded the spectrum of cis-HONO between 600 and 11 000 cm-1 using various experimental conditions. The full rovibrational analysis of the ν1, ν2, and ν4 bands and the vibrational analysis of the 2ν1, 2ν2, ν1 + ν4, and ν2 + ν4 bands are presented. The results have been combined with previous literature investigations to obtain a set of rovibrational parameters that is as complete as possible. © 1993 Academic Press, Inc.
BibTeX: @article{Guilmot1993, author = {Guilmot, J.M. and Mélen, F. and Herman, M.}, title = {Rovibrational Parameters for cis-Nitrous Acid}, journal = {Journal of molecular spectroscopy}, year = {1993}, volume = {160}, number = {2}, pages = {401 – 410}, doi = {10.1006/jmsp.1993.1187} }
Guilmot J-M, Godefroid M and Herman M (1993), "Rovibrational Parameters for trans-Nitrous Acid", Journal of molecular spectroscopy. Vol. 160(2), pp. 387 – 400. [Abstract] [BibTeX] [DOI]
Abstract: The Fourier transform absorption spectrum of HONO was recorded at high resolution between 600 and 12 000 cm-1 using various experimental conditions. The results concerning the trans isomer are presented; i.e., the full rovibrational analysis of the ν1, ν2, ν3, ν4, and 2ν1 bands and the vibrational analysis and band contour simulation of the 2ν2, ν1 + ν4, ν1 + ν3, ν1 + 2ν3, and 3ν1 bands have been given. The results are combined with those of previous literature investigations to obtain a complete set of rovibrational parameters, including equilibrium rotational parameters, Ae = 3.122 cm-1, Be = 0.4230 cm-1, and Ce = 0.3724 cm-1. © 1993 Academic Press, Inc.
BibTeX: @article{Guilmot1993a, author = {Guilmot, J.-M. and Godefroid, M. and Herman, M.}, title = {Rovibrational Parameters for trans-Nitrous Acid}, journal = {Journal of molecular spectroscopy}, year = {1993}, volume = {160}, number = {2}, pages = {387 – 400}, doi = {10.1006/jmsp.1993.1186} }
Hurtmans D, Herman M and Vander Auwera J (1993), "Integrated band intensities in N2O4 in the infrared range", Journal of Quantitative Spectroscopy and Radiative Transfer. Vol. 50(6), pp. 595 – 602. [Abstract] [BibTeX] [DOI]
Abstract: We have measured the integrated band intensities of the ν9 and ν11 bands of N2O4 which are observed around 1757 and 1261 cm-1, respectively. By varying temperature and pressure, we have obtained: Sband(ν9) = 9.60(130), 9.10(24), 8.80(66) and Sband(ν11)= 5.93(64), 5.70(21) and 5.33(46) (in 10-17 cm/molecule) at 293.15 (60), 277.25 (60) and 261.65 (60) K, respectively. © 1993.
BibTeX: @article{Hurtmans1993, author = {Hurtmans, D. and Herman, M. and Vander Auwera, J.}, title = {Integrated band intensities in N2O4 in the infrared range}, journal = {Journal of Quantitative Spectroscopy and Radiative Transfer}, year = {1993}, volume = {50}, number = {6}, pages = {595 – 602}, doi = {10.1016/0022-4073(93)90027-F} }
Melen F, Herman M, Matti G and McNaughton D (1993), "Fourier Transform Jet Spectrum of the ν7 Band of C2H6", Journal of molecular spectroscopy. Vol. 160(2), pp. 601 – 603. [BibTeX] [DOI]
BibTeX: @article{Melen1993, author = {Melen, F. and Herman, M. and Matti, G.Y. and McNaughton, D.M.}, title = {Fourier Transform Jet Spectrum of the ν7 Band of C2H6}, journal = {Journal of molecular spectroscopy}, year = {1993}, volume = {160}, number = {2}, pages = {601 – 603}, doi = {10.1006/jmsp.1993.1208} }
Pisarchik A, Abbouti Temsamani M, Vander Auwera J and Herman M (1993), "The Fourier transform spectrum of the coloured vibrations in mono- and dideuteroacetylene", Chemical Physics Letters. Vol. 206(1-4), pp. 343 – 348. [Abstract] [BibTeX] [DOI]
Abstract: The spectral ranges corresponding to 5vCH and 5vCD were recorded at high resolution in C2HD and C2D2 respectively, using a Fourier transform interferometer. The rovibrational analysis of the bands is presented, as well as the band strengths derived from the absolute rovibrational line intensities. © 1993.
BibTeX: @article{Pisarchik1993, author = {Pisarchik, A. and Abbouti Temsamani, M. and Vander Auwera, J. and Herman, M.}, title = {The Fourier transform spectrum of the coloured vibrations in mono- and dideuteroacetylene}, journal = {Chemical Physics Letters}, year = {1993}, volume = {206}, number = {1-4}, pages = {343 – 348}, doi = {10.1016/0009-2614(93)85562-3} }
Temsamani MA, Auwera JV and Herman M (1993), "The absorption spectrum of C2HD between 9 000 and 13 000 cm-1", Molecular Physics. Vol. 79(2), pp. 359 – 371. [Abstract] [BibTeX] [DOI]
Abstract: Twenty-nine bands of the Fourier transform spectrum of C2HD between 9 100 and 12 800 cm-1 are observed at high resolution. Rotational parameters are derived for 25 excited vibrational levels and absolute intensities are determined for 27 of the observed transitions. The vibrational assignments are discussed, as well as the origin of reported rovibrational perturbations. © 1993 Taylor and Francis Ltd.
BibTeX: @article{Temsamani1993, author = {Temsamani, M. Abbouti and Auwera, J. Vander and Herman, M.}, title = {The absorption spectrum of C2HD between 9 000 and 13 000 cm-1}, journal = {Molecular Physics}, year = {1993}, volume = {79}, number = {2}, pages = {359 – 371}, doi = {10.1080/00268979300101271} }
Vandaele AC, Carleer M, Colin R and Simon PC (1993), "Detection of urban O3, NO2, H2CO, and SO2 using Fourier transform spectroscopy", Proceedings of SPIE - The International Society for Optical Engineering. Vol. 1715, pp. 288 – 292. [Abstract] [BibTeX]
Abstract: Concentrations of SO2, NO2, H2CO, and O3 have been measured regularly since October 1990 at the urban site of the Campus of the Universite Libre de Bruxelles, using the differential optical absorption spectroscopy (DOAS) technique associated with a Fourier Transform Spectrometer. The experimental set up has already been described elsewhere (Vandaele et al., 1992). It consists of a source (either a high pressure xenon lamp or a tungsten filament) and an 800 m long path system. The spectra are recorded in the 26,000 - 38,000 cm-1 and 14,000 - 30,000 cm-1 spectral regions, at the dispersion of 7.7 cm-1. The analytical method of the DOAS technique is based on the fact that in atmospheric measurements, it is impossible to obtain an experimental blank spectrum. Therefore, the Beer-Lambert law has to be rewritten as: I = I′oenΔσd where I is the measured intensity, Io the measured intensity from which all absorption structures have been removed, n the concentration, d the optical path length, and Δσ the differential absorption cross section of the molecule. Numerous methods for determining I′o exist. Fourier transform filtering has been used in this work. This method defines I′o as the inverse Fourier transform of the lower frequencies portion of the power spectrum of the experimental data. A least squares procedure is then applied in order to determine the concentration of the desired molecules.
BibTeX: @conference{Vandaele1993, author = {Vandaele, Ann Carine and Carleer, M. and Colin, R. and Simon, Paul C.}, title = {Detection of urban O3, NO2, H2CO, and SO2 using Fourier transform spectroscopy}, journal = {Proceedings of SPIE - The International Society for Optical Engineering}, year = {1993}, volume = {1715}, pages = {288 – 292} }
Vanderauwera J, Hurtmans D, Carleer M and Herman M (1993), "The ν3 Fundamental in C2H2", Journal of molecular spectroscopy. Vol. 157(2), pp. 337 – 357. [Abstract] [BibTeX] [DOI]
Abstract: Absolute line positions and intensities are provided for the ν3 fundamental in C2H2 with an accuracy estimated to respectively 6 × 10-4 cm-1 and 0.05 cm-2 atm-1. Unperturbed values are derived for the energy and intensity parameters by treating the Fermi-type resonance and k-doubling effects involved through the interaction with the ν2 + ν4 + ν5 level. The complete set of k-components is included in the procedure. Fitting procedures are carried our on the line energies, the line intensities, and both sets of information simultaneously. The main results are, for the deperturbed values: E(ν3) = 3288.58075(13) cm-1, E(ν2 + ν4 + ν5) = 3296.79650(9)cm-1, k2345 = 25.86749(13) cm-1, and the transition moments Rv(ν3) = ±0.08907(3) D and Rv(ν2 + ν4 + ν5) = ∓2.63(3) × 10-3 D. with the errors (1σ) quoted on the last digits. The mixing between the various levels is quantitatively discussed. © 1993 Academic Press, Inc.
BibTeX: @article{Vanderauwera1993, author = {Vanderauwera, J. and Hurtmans, D. and Carleer, M. and Herman, M.}, title = {The ν3 Fundamental in C2H2}, journal = {Journal of molecular spectroscopy}, year = {1993}, volume = {157}, number = {2}, pages = {337 – 357}, doi = {10.1006/jmsp.1993.1027} }
Hassan KH, Hollas J, Vanhorenbeke F and Herman M (1992), "Hybrid character of the 000 band of the S1-S0 269-nm absorption spectrum of 1,2,4-trifluorobenzene by rotational band contour analysis", Journal of Molecular Spectroscopy. Vol. 151(2), pp. 522 – 528. [Abstract] [BibTeX] [DOI]
Abstract: A rotational contour analysis of the 000 band of the 269-nm S1-S0 band system of 1,2,4-trifluorobenzene has been carried out by computer simulation. The band is a type A B hybrid which shows that the electronic transition is of the π*-π type polarized in the plane of the molecule. The fact that there is 75 ± 5% type B character shows that the transition moment is at 60 ± 4° to the a inertial axis, probably inclined toward the fluorine atom in position 4. © 1992.
BibTeX: @article{Hassan1992, author = {Hassan, Karim H. and Hollas, J.Michael and Vanhorenbeke, Fabienne and Herman, Michel}, title = {Hybrid character of the 000 band of the S1-S0 269-nm absorption spectrum of 1,2,4-trifluorobenzene by rotational band contour analysis}, journal = {Journal of Molecular Spectroscopy}, year = {1992}, volume = {151}, number = {2}, pages = {522 – 528}, doi = {10.1016/0022-2852(92)90584-B} }
Holland J, Carleer M, Petrisse R and Herman M (1992), "Supersonic molecular jet Fourier transform interferometry applied to nitric oxides", Chemical Physics Letters. Vol. 194(3), pp. 175 – 180. [Abstract] [BibTeX] [DOI]
Abstract: A supersonic molecular jet has been located inside the sample chamber of a Bruker IFS120HR Fourier transform interferometer. Infrared bands of NO, NO2 and N2O4 are presented. Test spectra with CO2 are also discussed. © 1992.
BibTeX: @article{Holland1992a, author = {Holland, J.K. and Carleer, M. and Petrisse, R. and Herman, M.}, title = {Supersonic molecular jet Fourier transform interferometry applied to nitric oxides}, journal = {Chemical Physics Letters}, year = {1992}, volume = {194}, number = {3}, pages = {175 – 180}, doi = {10.1016/0009-2614(92)85530-N} }
Holland J, Newnham D, Mills I and Herman M (1992), "Vibration-rotation spectra of monofluoroacetylene: 1700 to 7500 cm-1", Journal of Molecular Spectroscopy. Vol. 151(2), pp. 346 – 368. [Abstract] [BibTeX] [DOI]
Abstract: High-resolution vibration-rotation spectra of monofluoroacetylene are reported for many bands in the region 1700 to 7500 cm-1. The spectra were observed on Nicolet 7199 and Bruker IFS 120 Fourier spectrometers, with resolutions of about 0.06 and 0.003 cm-1, respectively. About 130 bands have been observed in this region, of which about 80 have been rotationally analyzed. The assignment of vibrational labels to the higher energy levels is complicated by the effects of strong Fermi resonances, and many weak localized rotational resonances are observed. © 1992.
BibTeX: @article{Holland1992, author = {Holland, J.K. and Newnham, D.A. and Mills, I.M. and Herman, M.}, title = {Vibration-rotation spectra of monofluoroacetylene: 1700 to 7500 cm-1}, journal = {Journal of Molecular Spectroscopy}, year = {1992}, volume = {151}, number = {2}, pages = {346 – 368}, doi = {10.1016/0022-2852(92)90571-5} }
Mélen F, Carleer M and Herman M (1992), "Fourier transform jet spectrum of the ν9 band of N2O4", Chemical Physics Letters. Vol. 199(1-2), pp. 124 – 130. [Abstract] [BibTeX] [DOI]
Abstract: The rotational structure of the ν9 band of N2O4, recently recorded in a supersonic expansion using a Fourier transform interferometer by Holland, Carleer, Pétrisse and Herman, is analyzed, leading to the spectroscopic determination of rotational parameters for that species. © 1992.
BibTeX: @article{Melen1992b, author = {Mélen, F. and Carleer, M. and Herman, M.}, title = {Fourier transform jet spectrum of the ν9 band of N2O4}, journal = {Chemical Physics Letters}, year = {1992}, volume = {199}, number = {1-2}, pages = {124 – 130}, doi = {10.1016/0009-2614(92)80058-J} }
Mélen F and Herman M (1992), "Vibrational Bands of HxNyOz Molecules", Journal of Physical and Chemical Reference Data. Vol. 21(4), pp. 831 – 881. [Abstract] [BibTeX] [DOI]
Abstract: A compilation of experimental data is presented which covers all known molecular species fitting the 1Hx14Ny16Oz ( y,z, 0) chemical formula. The vibrational bands of these compounds in gas, liquid, solid, and matrix are listed together with their assignments and the relevant references. Most of the literature before October 1991 is covered. © 1992, American Institute of Physics for the National Institute of Standards and Technology. All rights reserved.
BibTeX: @article{Melen1992, author = {Mélen, F. and Herman, M.}, title = {Vibrational Bands of HxNyOz Molecules}, journal = {Journal of Physical and Chemical Reference Data}, year = {1992}, volume = {21}, number = {4}, pages = {831 – 881}, doi = {10.1063/1.555916} }
Mélen F, Pokorni F and Herman M (1992), "Vibrational band analysis of N2O4", Chemical Physics Letters. Vol. 194(3), pp. 181 – 186. [Abstract] [BibTeX] [DOI]
Abstract: The Fourier transform absorption spectrum of N2O4 was recorded in the gas phase at medium resolution between 650 and 7000 cm-1 under various temperature conditions. A complete set of band identifications has been derived. © 1992.
BibTeX: @article{Melen1992a, author = {Mélen, F. and Pokorni, F. and Herman, M.}, title = {Vibrational band analysis of N2O4}, journal = {Chemical Physics Letters}, year = {1992}, volume = {194}, number = {3}, pages = {181 – 186}, doi = {10.1016/0009-2614(92)85531-E} }
Vander Auwera J (1992), "High-resolution investigation of the far-infrared spectrum of formic acid", Journal of Molecular Spectroscopy. Vol. 155(1), pp. 136 – 142. [Abstract] [BibTeX] [DOI]
Abstract: We have analyzed the pure rotation spectrum of formic acid, recorded in the far infrared in the range from 20 to 130 cm-1 using a Bruker IFS120HR Fourier transform spectrometer. A list of calculated lines positions from 10 to 100 cm-1 and of corresponding predicted absolute intensities has been created. © 1992.
BibTeX: @article{VanderAuwera1992, author = {Vander Auwera, J.}, title = {High-resolution investigation of the far-infrared spectrum of formic acid}, journal = {Journal of Molecular Spectroscopy}, year = {1992}, volume = {155}, number = {1}, pages = {136 – 142}, doi = {10.1016/0022-2852(92)90553-Z} }
Clerbaux C and Colin R (1991), "The 3d rydberg state of the beh molecule", Molecular Physics. Vol. 72(2), pp. 471 – 486. [Abstract] [BibTeX] [DOI]
Abstract: The absorption and the emission spectra of the BeH and BeD molecules in the region of 1850 Å are rotationally analysed. The features observed are shown to correspond to a transition between thèZ+ ground state and a 3d molecular complex that is strongly predissociated by thè C2Z+ state. Rotational constants for the v = 0 and v = 1 levels of the 3d state are derived by matrix X2Σ+diagonalization techniques, assuming interaction with the F(4pσ)2Σ+state. A tentative assignaient of previously observed absorption bands to transitions involving the v = 2 level of the 3d state is given. The 2-0 band of the B2∏-X2Σ++ transition of BeH and BeD is also identified in this region. The predissociation by the C2Σ+state is discussed. © 1991 Taylor & Francis Ltd.
BibTeX: @article{Clerbaux1991, author = {Clerbaux, C. and Colin, R.}, title = {The 3d rydberg state of the beh molecule}, journal = {Molecular Physics}, year = {1991}, volume = {72}, number = {2}, pages = {471 – 486}, doi = {10.1080/00268979100100361} }
Herman M, Abbouti Temsamani M, Lemaitre D and Vander Auwera J (1991), "The Fourier-transform vibrational spectrum of acetylene in the visible range", Chemical Physics Letters. Vol. 185(3-4), pp. 220 – 224. [Abstract] [BibTeX] [DOI]
Abstract: We have used a Fourier-transform spectrometer to record the pure vibrational absorption spectra of C2H2 at high resolution in the visible range, up to 21000 cm-1. The various observed bands are collected and some of the involved upper vibrational levels, reported for the first time, are characterised by rovibrational parameters. © 1991.
BibTeX: @article{Herman1991c, author = {Herman, M. and Abbouti Temsamani, M. and Lemaitre, D. and Vander Auwera, J.}, title = {The Fourier-transform vibrational spectrum of acetylene in the visible range}, journal = {Chemical Physics Letters}, year = {1991}, volume = {185}, number = {3-4}, pages = {220 – 224}, doi = {10.1016/S0009-2614(91)85051-W} }
Herman M, Abbouti Temsamani M, Vander Auwera J and Ottinger R (1991), "Near-infrared absorption spectroscopy: the n = 4 polyad of C2HD", Chemical Physics Letters. Vol. 185(3-4), pp. 215 – 219. [Abstract] [BibTeX] [DOI]
Abstract: We report the observation of absorption bands of C2HD in the near-infrared range leading to four out of five vibrational levels of the n = 4 polyad. Rovibrational parameters and absolute band strengths are obtained. © 1991.
BibTeX: @article{Herman1991a, author = {Herman, M. and Abbouti Temsamani, M. and Vander Auwera, J. and Ottinger, R.}, title = {Near-infrared absorption spectroscopy: the n = 4 polyad of C2HD}, journal = {Chemical Physics Letters}, year = {1991}, volume = {185}, number = {3-4}, pages = {215 – 219}, doi = {10.1016/S0009-2614(91)85050-7} }
Herman M, Huet T, Kabbadj Y and Auwera JV (1991), "L-type resonances in C2H2", Molecular Physics. Vol. 72(1), pp. 75 – 88. [Abstract] [BibTeX] [DOI]
Abstract: A full Hamiltonian matrix coherent with a phase convention leading to e/f labellings and to positive l-doubling q parameters is constructed to describe the rovibrational energy levels in a linear polyatomic molecule with two bending vibrations. This model is used to investigate quantitatively the effect of the rotational and vibrational l resonances on level mixings and intensity features in C2H2. © 1991 Taylor & Francis Group, LLC.
BibTeX: @article{Herman1991, author = {Herman, M. and Huet, T.R. and Kabbadj, Y. and Auwera, J. Vander}, title = {L-type resonances in C2H2}, journal = {Molecular Physics}, year = {1991}, volume = {72}, number = {1}, pages = {75 – 88}, doi = {10.1080/00268979100100031} }
Herman M, Hurtmans D, Vander Auwera J and Vervloet M (1991), "Lack of intensity alternation in C2H2", Journal of Molecular Spectroscopy. Vol. 150(1), pp. 293 – 295. [BibTeX] [DOI]
BibTeX: @article{Herman1991b, author = {Herman, M. and Hurtmans, D. and Vander Auwera, J. and Vervloet, M.}, title = {Lack of intensity alternation in C2H2}, journal = {Journal of Molecular Spectroscopy}, year = {1991}, volume = {150}, number = {1}, pages = {293 – 295}, doi = {10.1016/0022-2852(91)90215-V} }
Huet T, Herman M and Johns J (1991), "The bending vibrational levels in C2D2 (X̃ 1Σg+)", The Journal of Chemical Physics. Vol. 94(5), pp. 3407 – 3414. [Abstract] [BibTeX] [DOI]
Abstract: Improved sets of data have been recorded and analyzed in order to study the bending rovibrational energy levels of C2D2, in the regions of the ν5-ν4 difference band (FIR) and of the ν5 fundamental band (IR). A matrix model is setup to deal with a Darling-Dennison coupling between sets of bending levels as well as with the usual l-type resonances. A simultaneous fit of the new data together with earlier microwave measurements produces an extended set of very accurate parameters, including for the first time in C2D2 s 45 and qtk. © 1991 American Institute of Physics.
BibTeX: @article{Huet1991, author = {Huet, T.R. and Herman, M. and Johns, J.W.C.}, title = {The bending vibrational levels in C2D2 (X̃ 1Σg+)}, journal = {The Journal of Chemical Physics}, year = {1991}, volume = {94}, number = {5}, pages = {3407 – 3414}, doi = {10.1063/1.459763} }
Kabbadj Y, Herman M, Di Lonardo G, Fusina L and Johns J (1991), "The bending energy levels of C2H2", Journal of Molecular Spectroscopy. Vol. 150(2), pp. 535 – 565. [Abstract] [BibTeX] [DOI]
Abstract: Absorption spectra of C2H2 have been recorded between 50 and 1450 cm-1, with a resolution always better than 0.005 cm-1, using two different Fourier transform spectrometers. Analysis of the data provided two sets of results. First, the bending levels with Σt Vt(t = 4, 5) ≤ 2 were characterized by a coherent set of 34 parameters derived from the simultaneous analysis of 15 bands, performed using a matrix Hamiltonian. The following main parameters were obtained (in cm-1): ω40 = 608.985196(14), ω50 = 729.157564(10); B0 = 1.17664632(18), α4 = -1.353535(86) × 10-3, α5 = -2.232075(40) × 10-3; q40 = 5.24858(12) × 10-3, and q50 = 4.66044(12) × 10-3, with the errors (1σ) on the last quoted digit. Second, a more complete set of bending levels with Σt Vt ≤ 4, some of which have never previously been reported, and also including V2 = 1 have been fitted to 80 parameters. This simultaneous fit involved 43 bands and used the same full Hamiltonian matrix. Some perturbations which affect the higher excited levels are discussed. © 1991.
BibTeX: @article{Kabbadj1991, author = {Kabbadj, Y. and Herman, M. and Di Lonardo, G. and Fusina, L. and Johns, J.W.C.}, title = {The bending energy levels of C2H2}, journal = {Journal of Molecular Spectroscopy}, year = {1991}, volume = {150}, number = {2}, pages = {535 – 565}, doi = {10.1016/0022-2852(91)90248-9} }
Kleiner I, Guilmot J, Carleer M and Herman M (1991), "The ν4 fundamental bands of trans- and cis-HNO2", Journal of Molecular Spectroscopy. Vol. 149(2), pp. 341 – 347. [Abstract] [BibTeX] [DOI]
Abstract: The spectra of trans- and cis-HNO2 have been recorded at an apodized resolution of 1.86 × 10-3 cm-1 in the region of 600 to 1000 cm-1. Some 1950 lines of a-type are assigned to the ν4 fundamental band of trans-HNO2 and over 3100 lines of a- and of b-types to the ν4 fundamental band of cis-HNO2. Relative intensity information is discussed. © 1991.
BibTeX: @article{Kleiner1991, author = {Kleiner, I. and Guilmot, J.M. and Carleer, M. and Herman, M.}, title = {The ν4 fundamental bands of trans- and cis-HNO2}, journal = {Journal of Molecular Spectroscopy}, year = {1991}, volume = {149}, number = {2}, pages = {341 – 347}, doi = {10.1016/0022-2852(91)90290-Q} }
Ramsay D, Vervloet M, Vanhorenbeke F, Godefroid M and Herman M (1991), "Rotational analysis of the 0-0 band of the a ̃3Au- X ̃1Ag system of trans-glyoxal", Journal of Molecular Spectroscopy. Vol. 149(2), pp. 348 – 355. [Abstract] [BibTeX] [DOI]
Abstract: The 0-0 band of the a ̃3Au- X ̃1Ag system of trans-glyoxal has been recorded in absorption using a Bomem DA3.002 Fourier-transform spectrometer. Rotational analysis reveals that the dominant structure consists of branches obeying the selection rules ΔJ = 0, ±1, ΔN = 0, ±1, ±2, and ΔKa = 0. The following molecular constants were obtained for the excited state (in cm-1): A = 1.9681(7), B = 0.15699(3), C = 0.14543(4), a0 = 0.025(3), a = -0.008(3), α = -0.08(3), T0 = 19 198.63(2), where the error limits are 3σ. © 1991.
BibTeX: @article{Ramsay1991, author = {Ramsay, D.A and Vervloet, M and Vanhorenbeke, F and Godefroid, M and Herman, M}, title = {Rotational analysis of the 0-0 band of the a ̃3Au- X ̃1Ag system of trans-glyoxal}, journal = {Journal of Molecular Spectroscopy}, year = {1991}, volume = {149}, number = {2}, pages = {348 – 355}, doi = {10.1016/0022-2852(91)90291-H} }
Vander Auwera J, Huet T, Temsamani M and Herman M (1991), "Rotational parameters for acetylene C2HD in the A ̃1A″ electronic state", Journal of Molecular Spectroscopy. Vol. 148(1), pp. 93 – 99. [Abstract] [BibTeX] [DOI]
Abstract: The rotational analysis of the conventional absorption spectrum of C2HD was attempted between 42 600 and 47 000 cm-1. Despite a very high spectral line density, rotational parameters could be obtained for the nν′3 (n = 1, 2, 4), ν′2 + nν′3 (n = 2, 3), ν′6 + nν′3 (n = 1-3) vibrational levels of the A ̃1A″ electronic state. © 1991.
BibTeX: @article{VanderAuwera1991, author = {Vander Auwera, J and Huet, T.R and Temsamani, M.Abbouti and Herman, M}, title = {Rotational parameters for acetylene C2HD in the A ̃1A″ electronic state}, journal = {Journal of Molecular Spectroscopy}, year = {1991}, volume = {148}, number = {1}, pages = {93 – 99}, doi = {10.1016/0022-2852(91)90038-C} }
Vander Auwera J, Johns J and Polyansky O (1991), "The far infrared spectrum of C3O2", The Journal of Chemical Physics. Vol. 95(4), pp. 2299 – 2316. [Abstract] [BibTeX] [DOI]
Abstract: The far infrared spectrum of carbon suboxide, 12C 316O2, has been recorded at a resolution of 0.003 cm-1 in the region from 15 to 130 cm-1 with a Bomem interferometer. Altogether 18 bands involving the excitation of up to 8 quanta in the low frequency quasilinear bending mode v7 were analyzed rotationally. A total of 1320 far infrared lines together with 231 microwave lines taken from Karyakin et al. [J. Mol. Spectrosc. 94, 283 (1982)] have been fitted to an effective model. Improved effective constants have been obtained for all the l sublevels of v7=0 to 4 and for l=1 of v7=5. Constants have been obtained for the first time for the levels 53 and 55 and some of the l sublevels of v7=6, 7, and 8. Data for the lower lying levels were fitted to a realistic linear model and some data were also fitted to a bent model. © 1991 American Institute of Physics.
BibTeX: @article{VanderAuwera1991a, author = {Vander Auwera, J. and Johns, J.W.C. and Polyansky, O.L.}, title = {The far infrared spectrum of C3O2}, journal = {The Journal of Chemical Physics}, year = {1991}, volume = {95}, number = {4}, pages = {2299 – 2316}, doi = {10.1063/1.460938} }
Guilmot J, Carleer M, Godefroid M and Herman M (1990), "The ν1 fundamental band of trans-HNO2", Journal of Molecular Spectroscopy. Vol. 143(1), pp. 81 – 90. [Abstract] [BibTeX] [DOI]
Abstract: The spectrum of trans-nitrous acid has been recorded at a resolution of about 2.5 × 10-3 cm-1 in the region from 3200 to 3800 cm-1. Over 500 lines are assigned to the ν1 fundamental band (OH stretching). Rovibrational constants are obtained for ν1. Systematic perturbations affecting some of the levels are attributed to a b-type Coriolis interaction involving the 2ν3 + ν5 + ν6 level. © 1990.
BibTeX: @article{Guilmot1990, author = {Guilmot, J.M. and Carleer, M. and Godefroid, M. and Herman, M.}, title = {The ν1 fundamental band of trans-HNO2}, journal = {Journal of Molecular Spectroscopy}, year = {1990}, volume = {143}, number = {1}, pages = {81 – 90}, doi = {10.1016/0022-2852(90)90262-O} }
Huet T, Godefroid M and Herman M (1990), "The A ̃ electronic state of acetylene: Geometry and axis-switching effects", Journal of Molecular Spectroscopy. Vol. 144(1), pp. 32 – 44. [Abstract] [BibTeX] [DOI]
Abstract: The geometrical parameters concerning acetylene in the A ̃ state are derived: rCC = 1.375 A ̊, rCH = 1.097 A ̊, and HCH = 122.48°. New rovibrational parameters of acetylene in the A ̃ state are provided or predicted. Axis-switching intensities are discussed on the basis of an extended formulation using the tensor algebra. © 1990.
BibTeX: @article{Huet1990, author = {Huet, T.R and Godefroid, M and Herman, M}, title = {The A ̃ electronic state of acetylene: Geometry and axis-switching effects}, journal = {Journal of Molecular Spectroscopy}, year = {1990}, volume = {144}, number = {1}, pages = {32 – 44}, doi = {10.1016/0022-2852(90)90306-B} }
Johns J and Auwera J (1990), "Absolute intensities in CO2: The ν2 fundamental near 15 μm", Journal of Molecular Spectroscopy. Vol. 140(1), pp. 71 – 102. [Abstract] [BibTeX] [DOI]
Abstract: About 925 absolute intensities have been measured in 18 bands of CO2 in the region of the ν2 fundamental near 15 μm. In addition to the band intensities many Herman-Wallis factors have also been determined. The results for the fundamental and the three strongest hot bands of the main isotope are summarized below: v2 \|R\|2 = 0.03294(5)[1+0.00096(2)m]2 (P,R)v1(l=0)-v2 \|R\|2 = 0.01505(4)[1+0.00107(7)m]2 (P,R)= 0.01505(4)[1+0.000022(2)J(J+1)]2 (Q)2v2(l=2)-v2 \|R\|2 = 0.0641(1)[1+0.00096(3)m]2 (P,R)2v2(l=0)-v2 \|R\|2 = 0.01722(3)[1+0.00096(5)m]2 (P,R)= 0.01721(3)[1+0.000031(2)J(J+1)]2 (Q). © 1990.
BibTeX: @article{Johns1990, author = {Johns, J.W.C. and Auwera, J.Vander}, title = {Absolute intensities in CO2: The ν2 fundamental near 15 μm}, journal = {Journal of Molecular Spectroscopy}, year = {1990}, volume = {140}, number = {1}, pages = {71 – 102}, doi = {10.1016/0022-2852(90)90008-E} }
Kleiner I, Godefroid M, Herman M and McKellar A (1990), "The fundamental torsion band in acetaldehyde", Journal of Molecular Spectroscopy. Vol. 142(2), pp. 238 – 253. [Abstract] [BibTeX] [DOI]
Abstract: High-resolution spectroscopy and low-temperature experimental conditions allowed us to carry out the rotational analysis of the ν15 fundamental band of acetaldehyde, observed around 150 cm-1. Some 1000 lines of A and E types have been assigned to the main band and some 90 A-type lines have been identified in the first overtone of the torsion mode. A simultaneous fit, using the nonrigid internal axis method, of a very severely selected set of unblended FIR data from the fundamental band (214 lines with J ≤ 10 and K <- 9), together with microwave data published in the literature, allowed us to obtain accurate molecular parameters describing describing internal and overall rotation in acetaldehyde. In particular, the Fourier coefficients V3 and V6 of the barrier for internal rotation as well as the rotationless origins of the ν15 fundamental band and its first overtone were determined with improved accuracy, compared to the data previously available in the literature. Some difficulties in treating vt = 1 microwave data led us to suspect problems in the theoretical model adopted or in the present vt = 1 microwave data set. Finally, a fit of selected unblended data from the first overtone of the torsion (29 A-type lines), together with the previously mentioned selected unblended data from the fundamental band, was carried out but resulted in a standard deviation somewhat higher than was obtained with the fundamental band alone. © 1990.
BibTeX: @article{Kleiner1990, author = {Kleiner, I. and Godefroid, M. and Herman, M. and McKellar, A.R.W.}, title = {The fundamental torsion band in acetaldehyde}, journal = {Journal of Molecular Spectroscopy}, year = {1990}, volume = {142}, number = {2}, pages = {238 – 253}, doi = {10.1016/0022-2852(90)90181-O} }
Ndikumana T, Carleer M and Colin R (1990), "Laser-induced fluorescence spectrum and radiative lifetimes of the gaseous PbSe molecule", Molecular Physics. Vol. 69(2), pp. 229 – 239. [Abstract] [BibTeX] [DOI]
Abstract: A molecular beam of PbSe molecules was excited by the 4965 Å line emitted by a cw Ar+ laser and the fluorescence spectrum was recorded. Five fluorescence series originating from the v'= 9 level and one series originating from the v'= 10 level of the A0+ state were observed and analysed to yield improved isotopic vibrational constants for the X0+ state. The observation of satellite lines due to inelastic collisions within the beam allowed also to determine the rotational B constant of the v'= 10 level of the A0+state. Using a pulsed dye laser, lifetimes of the v'= 9 and 10 levels of the A0+ state and of the v'= 1, 5, 6, 7 and 8 levels of the B1 state were measured. These lifetimes combined with calculated Franck-Condon factors allowed electronic transition moments for the A-X and B-X transitions to be determined. © 1990 Taylor & Francis Ltd.
BibTeX: @article{Ndikumana1990, author = {Ndikumana, T. and Carleer, M. and Colin, R.}, title = {Laser-induced fluorescence spectrum and radiative lifetimes of the gaseous PbSe molecule}, journal = {Molecular Physics}, year = {1990}, volume = {69}, number = {2}, pages = {229 – 239}, doi = {10.1080/00268979000100161} }
Van Roozendael M and Herman M (1990), "Optoacoustic study of the NO2-N2O4 chemical system", Chemical Physics Letters. Vol. 166(3), pp. 233 – 239. [Abstract] [BibTeX] [DOI]
Abstract: The non-resonant optoacoustic technique is developed to characterize the response of the NO2/N2O4 chemical system to a temperature increase resulting from infrared laser absorption at low pressure. The role of the chemical equilibrium connecting the two species is investigated. © 1990.
BibTeX: @article{VanRoozendael1990, author = {Van Roozendael, M. and Herman, M.}, title = {Optoacoustic study of the NO2-N2O4 chemical system}, journal = {Chemical Physics Letters}, year = {1990}, volume = {166}, number = {3}, pages = {233 – 239}, doi = {10.1016/0009-2614(90)80022-6} }
Colin R (1989), "Perturbations between the X2Π and a4Σ- states of the NH+ ion", Journal of Molecular Spectroscopy. Vol. 136(2), pp. 387 – 401. [Abstract] [BibTeX] [DOI]
Abstract: On the basis of previously published optical data (Colin and Douglas, Canad. J. Phys. 46, 61-73 (1968)) for three isotopes (14NH+, 15NH+ and 14ND+) of the NH+ ion, a study of the perturbations occurring between the X2Π and a4Σ- states has been carried out using matrix diagonalization techniques. This makes it possible to derive for both states equilibrium rotational and vibrational constants, from which RKR potential energy functions, vibrational overlap integrals, electronic interaction parameters, and a pure electronic term value for the a4Σ- state are deduced. © 1989.
BibTeX: @article{Colin1989, author = {Colin, R.}, title = {Perturbations between the X2Π and a4Σ- states of the NH+ ion}, journal = {Journal of Molecular Spectroscopy}, year = {1989}, volume = {136}, number = {2}, pages = {387 – 401}, doi = {10.1016/0022-2852(89)90344-5} }
Hamilton C, Field R, Huet T and Herman M (1989), "Low-energy vibrational levels in the A ̃1Au electronic state of C2D2 ", Journal of Molecular Spectroscopy. Vol. 137(2), pp. 427 – 429. [BibTeX] [DOI]
BibTeX: @article{Hamilton1989, author = {Hamilton, C and Field, R.W and Huet, T.R and Herman, M}, title = {Low-energy vibrational levels in the A ̃1Au electronic state of C2D2 }, journal = {Journal of Molecular Spectroscopy}, year = {1989}, volume = {137}, number = {2}, pages = {427 – 429}, doi = {10.1016/0022-2852(89)90184-7} }
Herman M, Huet T and Vervloet M (1989), "Spectroscopy and vibrational couplings in the 3v3 region of acetylene", Molecular Physics. Vol. 66(2), pp. 333 – 353. [Abstract] [BibTeX] [DOI]
Abstract: 14 rovibrational bands are observed in the 1 micron region of the absorption spectrum of C2H2between 9300 and 10500 cm-1, and rotationally analysed. Transition induced dipole moments are estimated for all the cold bands involving upper levels of (Formula Presented)symmetry. Those various data are used to demonstrate the leading role of the 0030°0° level in the vibrational mixings and also to deal quantitatively with a possible picture of the couplings occurring among the cluster of levels in resonance with 0030°0°. © 1989 Taylor & Francis Ltd.
BibTeX: @article{Herman1989, author = {Herman, M. and Huet, T.R. and Vervloet, M.}, title = {Spectroscopy and vibrational couplings in the 3v3 region of acetylene}, journal = {Molecular Physics}, year = {1989}, volume = {66}, number = {2}, pages = {333 – 353}, doi = {10.1080/00268978900100161} }
Huet T and Herman M (1989), "The A ̃- X ̃ band system of C2D2: Vibration-rotation constants for the A ̃1Au state", Journal of Molecular Spectroscopy. Vol. 137(2), pp. 396 – 419. [Abstract] [BibTeX] [DOI]
Abstract: The analysis of data arising from high-resolution absorption spectra of the A ̃- X ̃ band system in C2D2 leads to assignment of 130 out of 135 bands observed between 41 500 and 47 900 cm-1. New or improved results are obtained for 24 vibrational levels in the A ̃1Au electronic state. For the first time rotational constants are presented for the upper state, concerning 19 of those vibrational levels. The analysis of several axis-switching bands is also reported. Perturbations are tentatively assigned in terms of a close-by triplet electronic state. © 1989.
BibTeX: @article{Huet1989, author = {Huet, T.R and Herman, M}, title = {The A ̃- X ̃ band system of C2D2: Vibration-rotation constants for the A ̃1Au state}, journal = {Journal of Molecular Spectroscopy}, year = {1989}, volume = {137}, number = {2}, pages = {396 – 419}, doi = {10.1016/0022-2852(89)90182-3} }
Renneboog-Squilbin C, Nammour S, Coomans D, Barel A, Carleer M and Dourov N (1989), "Measurement of pulp temperature increase to externally applied heat (argon laser, hot water, drilling).", Journal de biologie buccale. Vol. 17(3), pp. 179 – 186. [Abstract] [BibTeX]
Abstract: In order to weld cracks in tooth enamel, it is necessary to bring the surface of the tooth to the fusion temperature of the enamel (greater than 1,000 degrees C). The study investigated whether this increase in surface temperature can cause damage to the vitality of the tooth by recording, using a thermocouple, the temperature in the pulp chamber of teeth exposed to argon laser irradiation (power density after focusing: 4000 W/cm2; duration of continuous irradiation: 1-5 seconds). These pulp temperature increases were compared with those considered safe for the tooth, i.e., contact with a hot drink, drilling of cavities with air + water cooling. It was shown that punctual irradiations with an argon laser for periods of 2 or 4 seconds generated temperature increases in the pulp chamber which were less than inferior to those caused by contact with water at 54-55 degrees C for 1 or 2 seconds, and were of the same order as those caused by the drilling of class III or V cavities of 1 mm in depth and 1 mm in diameter. These results suggest that it is worth continuing research into applying the technique in the mouth.
BibTeX: @article{RenneboogSquilbin1989, author = {Renneboog-Squilbin, C. and Nammour, S. and Coomans, D. and Barel, A. and Carleer, M. and Dourov, N.}, title = {Measurement of pulp temperature increase to externally applied heat (argon laser, hot water, drilling).}, journal = {Journal de biologie buccale}, year = {1989}, volume = {17}, number = {3}, pages = {179 – 186} }
van Roozendael M and Herman M (1989), "Mechanism of the response of the N2O4 ⇌ 2NO2 chemical equilibrium to an optical perturbation", Chemical Physics. Vol. 139(2-3), pp. 391 – 400. [Abstract] [BibTeX] [DOI]
Abstract: The variation of population on rotational levels in NO2, in N2O4, in their ground electronic states, induced at a few mbar pressure by an optical laser pumping in NO2 is monitored with the help of infrared probe laser lines. It is demonstrated that temperature jumps result from the chopped excitation, which drive the response of the system. A kinetic model is established to semi-quantitatively detail the role of the chemical equilibrium to that response. © 1989.
BibTeX: @article{Roozendael1989, author = {van Roozendael, M. and Herman, M.}, title = {Mechanism of the response of the N2O4 ⇌ 2NO2 chemical equilibrium to an optical perturbation}, journal = {Chemical Physics}, year = {1989}, volume = {139}, number = {2-3}, pages = {391 – 400}, doi = {10.1016/0301-0104(89)80151-X} }
Van Roozendael M, Miller P and Herman M (1989), "Optoacoustic experiments in the gas phase", Optics Communications. Vol. 72(1-2), pp. 71 – 75. [Abstract] [BibTeX] [DOI]
Abstract: A non-resonant spectrophone adapted for low pressure measurements in the gas phase is used to produce results concerning radiative and non radiative processes induced in NO, NH3 and NO2 using an infrared CO laser. © 1989.
BibTeX: @article{VanRoozendael1989, author = {Van Roozendael, M. and Miller, P. and Herman, M.}, title = {Optoacoustic experiments in the gas phase}, journal = {Optics Communications}, year = {1989}, volume = {72}, number = {1-2}, pages = {71 – 75}, doi = {10.1016/0030-4018(89)90258-7} }
Vander Auwera J, Huet T, Herman M, Hamilton C, Kinsey J and Field R (1989), "The A ̃1A″ electronic state of monodeuterated acetylene", Journal of Molecular Spectroscopy. Vol. 137(2), pp. 381 – 395. [Abstract] [BibTeX] [DOI]
Abstract: Eighty-six vibronic subbands of the A ̃- X ̃ system of C2HD are assigned, in the conventional high-resolution absorption spectrum and in the jet-cooled laser fluorescence excitation spectrum, between 42 200 and 47 000 cm-1. Transitions involving all six normal modes of vibration in the A ̃ state are assigned, leading to the determination of an extensive set of vibrational parameters. Isotopic comparisons are used to predict still unknown vibrational frequencies in the A ̃ state of C2H2 and C2D2. © 1989.
BibTeX: @article{VanderAuwera1989, author = {Vander Auwera, J and Huet, T.R and Herman, M and Hamilton, C and Kinsey, J.L and Field, R.W}, title = {The A ̃1A″ electronic state of monodeuterated acetylene}, journal = {Journal of Molecular Spectroscopy}, year = {1989}, volume = {137}, number = {2}, pages = {381 – 395}, doi = {10.1016/0022-2852(89)90181-1} }
Huet T and Herman M (1988), "Levels of the transbending normal mode of vibration in C2D2", Journal of Molecular Spectroscopy. Vol. 132(2), pp. 361 – 368. [Abstract] [BibTeX] [DOI]
Abstract: The analysis of data arising from high-resolution absorption spectra of C2D2 in the ultraviolet range leads to results concerning the transbending levels in the ground electronic state. Original rovibrational constants are obtained for 2ν4 and 3ν4 and vibrational term values are derived for 4ν4. © 1988.
BibTeX: @article{Huet1988, author = {Huet, T.R. and Herman, M.}, title = {Levels of the transbending normal mode of vibration in C2D2}, journal = {Journal of Molecular Spectroscopy}, year = {1988}, volume = {132}, number = {2}, pages = {361 – 368}, doi = {10.1016/0022-2852(88)90331-1} }
Vervloet M and Herman M (1988), "Fourier transform emission spectroscopy of C2H", Chemical Physics Letters. Vol. 144(1), pp. 48 – 50. [Abstract] [BibTeX] [DOI]
Abstract: The C2H radical is produced by flowing C2H2 through a radiofrequency discharge and the resulting emission is recorded in the mid-infrared with a high resolution Fourier transform spectrophotometer. Five of the bands previously reported in absorption studies are observed for the first time in emission - the so-called "3600, 3702, 3772, 4012 and 4108 cm-1 bands". Two new bands connecting known vibronic levels of the molecule are also observed. © 1988.
BibTeX: @article{Vervloet1988, author = {Vervloet, Michel and Herman, Michel}, title = {Fourier transform emission spectroscopy of C2H}, journal = {Chemical Physics Letters}, year = {1988}, volume = {144}, number = {1}, pages = {48 – 50}, doi = {10.1016/0009-2614(88)87087-8} }
Auwera J and Herman M (1987), "Infrared optical double resonance signal in glyoxal (C2H2O2)", Chemical Physics Letters. Vol. 135(4-5), pp. 432 – 434. [Abstract] [BibTeX] [DOI]
Abstract: The prediction and observation of an infrared optical double resonance scheme in glyoxal is reported. © 1987.
BibTeX: @article{Auwera1987, author = {Auwera, J.Vander and Herman, M.}, title = {Infrared optical double resonance signal in glyoxal (C2H2O2)}, journal = {Chemical Physics Letters}, year = {1987}, volume = {135}, number = {4-5}, pages = {432 – 434}, doi = {10.1016/0009-2614(87)85184-9} }
Kleiner I, Godefroid M, Herman M and Mc Kellar A (1987), "Infrared laser Stark spectrum of HNO3 at 6 μm", Journal of the Optical Society of America B: Optical Physics. Vol. 4(7), pp. 1159 – 1164. [Abstract] [BibTeX] [DOI]
Abstract: Intracavity laser Stark experiments were performed on the v2 fundamental band of nitric acid, HNO3, using a CO laser. Despite the high density of observed resonances in the spectra, it was possible to recognize and fit several transitions. Calculations were made using a theoretical approach describing the Stark effect in asymmetric-topped molecules in terms of tensorial elements. The main result of the analysis was the first reported determination of the a and b components of the electric-dipole moment in the v2 = 1 vibrational level. © 1987, Optical Society of America.
BibTeX: @article{Kleiner1987, author = {Kleiner, I. and Godefroid, M. and Herman, M. and Mc Kellar, A.R.W.}, title = {Infrared laser Stark spectrum of HNO3 at 6 μm}, journal = {Journal of the Optical Society of America B: Optical Physics}, year = {1987}, volume = {4}, number = {7}, pages = {1159 – 1164}, doi = {10.1364/JOSAB.4.001159} }
Nammour S, Carleer M, Renneboog-Squilbin C and Dourov N (1987), "Use of the laser for welding cracks on the dental enamel.", Journal de biologie buccale. Vol. 15(1), pp. 37 – 43. [Abstract] [BibTeX]
Abstract: An all line argon laser beam of initial power 2W (4000W/cm2-800 J/cm2, after focusing), was used to weld enamel cracks on extracted human teeth. The welding, observed with the naked eye, caused a small heightening in the welded area which was whiter in color than the rest of the enamel. Examinations were performed on the outer surface of the welding with an inverted metallurgical microscope and using a microdurometer. Sections were then made and studied, on the one hand with a light microscope, and on the other using microradiographical methods. The welding was seen to reach across half the enamel thickness. The possibilities for therapeutic applications of this work are discussed.
BibTeX: @article{Nammour1987, author = {Nammour, S. and Carleer, M. and Renneboog-Squilbin, C. and Dourov, N.}, title = {Use of the laser for welding cracks on the dental enamel.}, journal = {Journal de biologie buccale}, year = {1987}, volume = {15}, number = {1}, pages = {37 – 43} }
Vander Auwera J and Herman M (1987), "Spectroscopic investigation of the response of the NO2-N2O4 chemical system to optical laser pumping", Journal of Photochemistry. Vol. 38(C), pp. 15 – 33. [Abstract] [BibTeX] [DOI]
Abstract: An argon laser beam was used to perturb the NO2-N2O4 chemical system. The perturbation was monitored, in different experiments, with the laser-induced fluorescence and the IR optical double-resonance (IODR) techniques. The expected quantum perturbations which involve specific rotational levels in NO2, X 2A1 were observed. Unexpected chemical effects which involve the ground state concentration of both species and which are attributed to the response of the chemical equilibrium to the optical perturbation were also observed. The IODR results are discussed with the help of a model based on the Beer-Lambert law, which allows the role of the chemical response to be demonstrated. © 1987.
BibTeX: @article{VanderAuwera1987, author = {Vander Auwera, Jean and Herman, Michael}, title = {Spectroscopic investigation of the response of the NO2-N2O4 chemical system to optical laser pumping}, journal = {Journal of Photochemistry}, year = {1987}, volume = {38}, number = {C}, pages = {15 – 33}, doi = {10.1016/0047-2670(87)87002-8} }
Carleer M, Herman M, Auwera J and Van Roozendael M (1986), "Ar+ laser-induced fluorescence in NO2", Chemical Physics Letters. Vol. 127(1), pp. 13 – 18. [Abstract] [BibTeX] [DOI]
Abstract: The assignment of the resonant fluorescence induced by the AR+ laser lines in 14N16O2 is reported for the first time with the 4727 and 4765 Å laser lines and is further developed with the 4579 and 4965 Å laser lines. © 1986.
BibTeX: @article{Carleer1986, author = {Carleer, M. and Herman, M. and Auwera, J.Vander and Van Roozendael, M.}, title = {Ar+ laser-induced fluorescence in NO2}, journal = {Chemical Physics Letters}, year = {1986}, volume = {127}, number = {1}, pages = {13 – 18}, doi = {10.1016/S0009-2614(86)80201-9} }
Van Craen J, Herman M, Colin R and Watson J (1986), "The A ̃- X ̃ band system of acetylene: Bands of the short-wavelength region", Journal of Molecular Spectroscopy. Vol. 119(1), pp. 137 – 143. [Abstract] [BibTeX] [DOI]
Abstract: The high-resolution study of the A ̃1Au(C2h)- X ̃1Σg +(D∞h) absorption system of C2H2 is extended to the region 2050-1930 Å. Bands involving the upper levels nν′3(n = 7, 8), ν′2 + nν′3(n = 6-8), and ν′1 + nν′3(n = 4, 5), and the lower levels mν″4(m = 0-3) are tentatively identified. The other observed bands have not been assigned. The various bands overlap strongly and many perturbations affect the upper state rovibrational energy levels, preventing rotational analyses of all but a few of the bands. Most of the bands can be characterized by features such as the temperature dependence and the presence or absence of an intensity alternation, and these are reported here. A general discussion of the analysis of the entire band system is also presented. © 1986.
BibTeX: @article{VanCraen1986, author = {Van Craen, J.C and Herman, M and Colin, R and Watson, J.K.G}, title = {The A ̃- X ̃ band system of acetylene: Bands of the short-wavelength region}, journal = {Journal of Molecular Spectroscopy}, year = {1986}, volume = {119}, number = {1}, pages = {137 – 143}, doi = {10.1016/0022-2852(86)90208-0} }
Van Roozendael M, Hills G and Herman M (1986), "Optogalvanic studies with a CO laser", Optics Communications. Vol. 58(5), pp. 319 – 323. [Abstract] [BibTeX] [DOI]
Abstract: Optogalvanic signals are reported in low pressure, RF discharges in NO, NO2, H2O, HNO3, HCO2H, H2CO and C2H2O2, using an infrared, isotopic CO laser. The results illustrate the role of the OG technique in locating coincidences useful for other spectroscopic investigations and perhaps for optically pumped, far infrared lasers. The formation and simultaneous OG detection of the free radical NO, when using NO2, is also reported and quantified. © 1986.
BibTeX: @article{VanRoozendael1986, author = {Van Roozendael, M. and Hills, G.W. and Herman, M.}, title = {Optogalvanic studies with a CO laser}, journal = {Optics Communications}, year = {1986}, volume = {58}, number = {5}, pages = {319 – 323}, doi = {10.1016/0030-4018(86)90235-X} }
Herman M, Van Craen J-C, Vander Auwera J and Hills G (1985), "Infrared-optical double resonance effects in the 2NO2 ⇌ N2O4 chemical equilibrium", Chemical Physics Letters. Vol. 115(4-5), pp. 445 – 449. [Abstract] [BibTeX] [DOI]
Abstract: Infrared absorptions of N2O4(ν9) at CO laser frequencies were monitored as an NO2/N2O4 sample was subjected to visible radiation from an argon laser. Double resonance signals corresponding to a two-molecule scheme involving the 2NO2 ⇌ N2O4 chemical equilibrium have been observed and interpreted. © 1985.
BibTeX: @article{Herman1985, author = {Herman, M. and Van Craen, J.-C. and Vander Auwera, J. and Hills, G.W.}, title = {Infrared-optical double resonance effects in the 2NO2 ⇌ N2O4 chemical equilibrium}, journal = {Chemical Physics Letters}, year = {1985}, volume = {115}, number = {4-5}, pages = {445 – 449}, doi = {10.1016/0009-2614(85)85167-8} }
Van Craen J, Herman M, Colin R and Watson J (1985), "The A ̃- X ̃ band system of acetylene: Analysis of medium-wavelength bands, and vibration-rotation constants for the levels nν′3 (n = 4-6), ν′2 + nν′3 (n = 3-5), and ν′1 + nν′3 (n = 2, 3)", Journal of Molecular Spectroscopy. Vol. 111(1), pp. 185 – 197. [Abstract] [BibTeX] [DOI]
Abstract: The previous study [J. Mol. Spectrosc.95, 101-132 (1982)] of the high-resolution absorption spectrum of the A ̃1Au(C2h)- X ̃1Σg+(D∞h) electronic transition of C2H2 is extended to the region 2190-2050 Å. The vibrational levels nν′3 (n = 4-6), ν′2 + nν′3 (n = 3-5), and ν′1 + nν′3 (n = 2-3) of the A ̃ state are assigned. These levels and another unidentified level are observed as upper states of vibrational progressions in the known ν″4(πg) vibrational mode of the ground state. Detailed rotational analyses of all these bands are performed. The rotational levels of each of these upper state vibrational levels are perturbed by interactions with unidentified vibronic levels, which probably also belong to the A ̃ electronic state. As a result, only approximate upper rovibrational constants are obtained. © 1985.
BibTeX: @article{VanCraen1985, author = {Van Craen, J.C. and Herman, M. and Colin, R. and Watson, J.K.G.}, title = {The A ̃- X ̃ band system of acetylene: Analysis of medium-wavelength bands, and vibration-rotation constants for the levels nν′3 (n = 4-6), ν′2 + nν′3 (n = 3-5), and ν′1 + nν′3 (n = 2, 3)}, journal = {Journal of Molecular Spectroscopy}, year = {1985}, volume = {111}, number = {1}, pages = {185 – 197}, doi = {10.1016/0022-2852(85)90080-3} }
Colin R (1982), "Spectrum of SO. Evidence for a new 3δ state", Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics. Vol. 78(8), pp. 1139 – 1147. [Abstract] [BibTeX] [DOI]
Abstract: A rotational analysis has been carried out on the 3Π 1 and 3Π0 sub-bands of the 1-0 band of the A 3Π-X3Σ spectrum of SO obtained previously. A perturbation present on the v′ = 1, J′ = 15 level of the F 2(3Π1) component of the A3Π state is shown to be consistent with that arising from interaction with a 3Δ state. Using calculations of Dixon et al., coupled with an empirical correction to the calculated term value of the 3Δ state, a crude potential is constructed which would cross the A state at v′ = 1.
BibTeX: @article{Colin1982, author = {Colin, Reginald}, title = {Spectrum of SO. Evidence for a new 3δ state}, journal = {Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics}, year = {1982}, volume = {78}, number = {8}, pages = {1139 – 1147}, doi = {10.1039/F29827801139} }
Colin R, Herman M and Prevot F (1982), "The bO+X1O+ band system of the PI molecule", Chemical Physics Letters. Vol. 91(3), pp. 213 – 216. [Abstract] [BibTeX] [DOI]
Abstract: A new band system lying in the region 8500-8970 Å and composed of twelve single-headed violet-degraded bands has been photographed at medium resolution from a microwave discharge of He + PI3. The bands are assigned to the b 0+-X10+ transition of PI and vibrational analysis leads to ω′e = 426.30, ω′ex′c = 1.40, ω″e = 399.90, ω″ex″e = 1.35 and Te = 11532.28cm-1. © 1982.
BibTeX: @article{Colin1982a, author = {Colin, R. and Herman, M. and Prevot, F.}, title = {The bO+X1O+ band system of the PI molecule}, journal = {Chemical Physics Letters}, year = {1982}, volume = {91}, number = {3}, pages = {213 – 216}, doi = {10.1016/0009-2614(82)83644-0} }
Herman M, Johns J and McKellar A (1982), "High-resolution laser Stark and Fourier transform spectroscopy of DBr at 5.5 μm", Journal of Molecular Spectroscopy. Vol. 95(2), pp. 405 – 412. [Abstract] [BibTeX] [DOI]
Abstract: A very close coincidence between the P(1) transition of the 1-0 band of D79Br and a CO laser line has allowed the observation of a DBr laser Stark spectrum. The observed inverse Lamb dips resolve the Br hyperfine structure of the transition, and are used to determine the value of the dipole moment of DBr in the v = 1 state. A high-resolution Fourier transform spectrum of DBr in the region 1750 to 1900 cm-1 has also been recorded and accurately measured. These new data, together with the best previous microwave and infrared measurements, are used to determine molecular parameters for DBr, and also result in improved secondary wavenumber standards for the 5.5-μm region. © 1982.
BibTeX: @article{Herman1982, author = {Herman, M. and Johns, J.W.C. and McKellar, A.R.W.}, title = {High-resolution laser Stark and Fourier transform spectroscopy of DBr at 5.5 μm}, journal = {Journal of Molecular Spectroscopy}, year = {1982}, volume = {95}, number = {2}, pages = {405 – 412}, doi = {10.1016/0022-2852(82)90139-4} }
Herman M and Lievin J (1982), "Acetylene from intensity alternation in spectra to ortho and para molecules", Journal of Chemical Education. Vol. 59(1), pp. 17 – 21. [BibTeX] [DOI]
BibTeX: @article{Herman1982a, author = {Herman, Michel and Lievin, Jacques}, title = {Acetylene from intensity alternation in spectra to ortho and para molecules}, journal = {Journal of Chemical Education}, year = {1982}, volume = {59}, number = {1}, pages = {17 – 21}, doi = {10.1021/ed059p17} }
Watson J, Herman M, Van Craen J and Colin R (1982), "The A ̃- X ̃ band system of acetylene. Analysis of long-wavelength bands, and vibration-rotation constants for the levels nν″4 (n = 0-4), nν′3 (n = 0-3), and ν′2 + nν′3 (n = 0-2)", Journal of Molecular Spectroscopy. Vol. 95(1), pp. 101 – 132. [Abstract] [BibTeX] [DOI]
Abstract: The A ̃- X ̃ band system of acetylene with origin near 2400 Å was photographed in absorption with higher resolution than in previous studies. A detailed rotational analysis of bands in the 2470-2150-Å region, involving the levels nν″4 (n = 0-4) of the X ̃1Σg+(D∞h) state and nν′3 (n = 0-3) and ν′2 + nν′3 (n = 0-2) of the A ̃1Au(C2h) state, is presented. Some of the previous assignments are modified. Both the principal subbands with ΔK = ± 1 and the satellite subbands with ΔK = 0, ±2 (due to axis-switching) and ΔK = ±3 (due to axis-switching, asymmetry, and l resonance) are included in a comprehensive least-squares fit. Rotational levels of all the l components of the levels of ν″4 are observed, and are consistent with the theory of l doubling and l resonance of a linear molecule. The rotational structures of the vibrational levels of the nonlinear A ̃ state are fitted with asymmetric top rotational constants Av, Bv, Cv and principal centrifugal constants DvJ, DvJK, DvK. A small perturbation of ν′2 + ν′3, together with the inertial defect Δ′v, are discussed in terms of the unobserved vibrational frequencies of the A ̃ state. © 1982.
BibTeX: @article{Watson1982, author = {Watson, J.K.G and Herman, M and Van Craen, J.C and Colin, R}, title = {The A ̃- X ̃ band system of acetylene. Analysis of long-wavelength bands, and vibration-rotation constants for the levels nν″4 (n = 0-4), nν′3 (n = 0-3), and ν′2 + nν′3 (n = 0-2)}, journal = {Journal of Molecular Spectroscopy}, year = {1982}, volume = {95}, number = {1}, pages = {101 – 132}, doi = {10.1016/0022-2852(82)90242-9} }
Herman M and Colin R (1981), "The absorption spectra of C2H2, C2D2, and C2HD in the region 1260 to 1370 Å", Journal of Molecular Spectroscopy. Vol. 85(2), pp. 449 – 461. [Abstract] [BibTeX] [DOI]
Abstract: The absorption spectrum of acetylene in the region of 1260 to 1370 Å has been reinvestigated with C2H2 and C2D2 isotopes and studied for the first time with the C2HD isotope. The analysis of the spectra of the asymmetric compound allows a choice to be made between previous contradictory interpretations: it confirms the presence of three excited electronic states, D ̃, E ̃, and F ̃ in this region. The geometry of the molecule in these states, their symmetry and Rydberg character are discussed. © 1981.
BibTeX: @article{Herman1981, author = {Herman, M. and Colin, R.}, title = {The absorption spectra of C2H2, C2D2, and C2HD in the region 1260 to 1370 Å}, journal = {Journal of Molecular Spectroscopy}, year = {1981}, volume = {85}, number = {2}, pages = {449 – 461}, doi = {10.1016/0022-2852(81)90216-2} }
Burtin B, Carleer M, Colin R, Dreze C and Ndikumana T (1980), "Laser-induced fluorescence of gaseous PbS", Journal of Physics B: Atomic and Molecular Physics. Vol. 13(19), pp. 3783 – 3795. [Abstract] [BibTeX] [DOI]
Abstract: A molecular beam of PbS molecules was excited by a CW Ar+ laser in single and multimode operation. Fluorescence spectra induced by the 4880 AA line were recorded and four fluorescence series originating from the nu =7, 8 and 9 levels of the A0+ state were analysed. Using a pulsed dye laser, lifetimes of the nu =4, 5, 6, 7 and 8 level of the A0+ state, the nu =0, 1, 2 and 3 levels of the B1 state and the nu =21 level of the a1 state were measured. The electronic transition moments of the a-X, A-X and B-X transitions were calculated and the lifetimes of the a, A and B states of PbS are compared with those of PbO.
BibTeX: @article{Burtin1980, author = {Burtin, B. and Carleer, M. and Colin, R. and Dreze, C. and Ndikumana, T.}, title = {Laser-induced fluorescence of gaseous PbS}, journal = {Journal of Physics B: Atomic and Molecular Physics}, year = {1980}, volume = {13}, number = {19}, pages = {3783 – 3795}, doi = {10.1088/0022-3700/13/19/016} }
Herman M and Colin R (1980), "The geometrical structure of the acetylene molecule in the X̃, G̃ and Ĩ states", Bulletin des Sociétés Chimiques Belges. Vol. 89(5), pp. 335 – 342. [Abstract] [BibTeX] [DOI]
Abstract: The ro and rs geometrical parameters of the acetylene molecule in the linear X̃, G̃ and Ĩ electronic states are determined from the Bo rotational constants of several isotopes. The comparison of the internuclear distances shows a lengthening of the C ‐ C and C ‐ H bonds in the excited states compared to the ground state. Copyright © 1980 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim
BibTeX: @article{Herman1980, author = {Herman, M. and Colin, R.}, title = {The geometrical structure of the acetylene molecule in the X̃, G̃ and Ĩ states}, journal = {Bulletin des Sociétés Chimiques Belges}, year = {1980}, volume = {89}, number = {5}, pages = {335 – 342}, doi = {10.1002/bscb.19800890503} }
Le Blanc B, Carleer M, Demers Y and Gagné EJ-M (1980), "Déformations du profil du coefficient d’absorption de la raie 5915 å UI dans un generateur de vapeur à cathode creuse pulsee", Applied Optics. Vol. 19(3), pp. 463 – 468. [Abstract] [BibTeX] [DOI]
Abstract: During the development and study of a hollow cathode pulsed source of uranium vapor, we have observed that the absorption line shape changes considerably with time. This has been shown to be due to oscillatory collective displacement of the vapor in the cavity of the source. © 1980, Optical Society of America.
BibTeX: @article{LeBlanc1980, author = {Le Blanc, B. and Carleer, M. and Demers, Y. and Gagné, Et J.-M.}, title = {Déformations du profil du coefficient d’absorption de la raie 5915 å UI dans un generateur de vapeur à cathode creuse pulsee}, journal = {Applied Optics}, year = {1980}, volume = {19}, number = {3}, pages = {463 – 468}, doi = {10.1364/AO.19.000463} }
Bell G, Herman M, Johns J and Peck E (1979), "The D2Σ+-X2Σ+band system of CaH", Physica Scripta. Vol. 20(5-6), pp. 609 – 616. [Abstract] [BibTeX] [DOI]
Abstract: The D2Σ+-X2Σ+band system of CaH has been reinvestigatedin emission and in absorption. Analysis shows that the previously accepted vibrational numbering must be changed with the result that the vibration frequency of the D state must be reduced by a factor of two. Anomalies in the rotational structure of the D state are explained by a strong homogeneous interaction with excited vibrational levels of B2Σ+. © 1979 IOP Publishing Ltd.
BibTeX: @article{Bell1979, author = {Bell, G.D. and Herman, M. and Johns, J.W.C. and Peck, E.R.}, title = {The D2Σ+-X2Σ+band system of CaH}, journal = {Physica Scripta}, year = {1979}, volume = {20}, number = {5-6}, pages = {609 – 616}, doi = {10.1088/0031-8949/20/5-6/010} }
Colin R, Herman M and Kopp I (1979), "Renner-teller interactions in the acetylene molecule", Molecular Physics. Vol. 37(5), pp. 1397 – 1412. [Abstract] [BibTeX] [DOI]
Abstract: The analysis of high resolution absorption spectra of the C2H2, C2D213C2H2 and C2HD molecules in the region 1205-1255 A has been achieved. The results, combined with available theoretical relations, have led to a complete interpretation of the features observed in that region in terms of several Renner-Teller interactions involving two close-lying electronic states, G and H, and the two bending vibrations of the molecule. Upper state parameters ɛ and ω satisfying isotopic relations, are derived from the interpretation. © 1979 Taylor & Francis Group, LLC.
BibTeX: @article{Colin1979, author = {Colin, R. and Herman, M. and Kopp, I.}, title = {Renner-teller interactions in the acetylene molecule}, journal = {Molecular Physics}, year = {1979}, volume = {37}, number = {5}, pages = {1397 – 1412}, doi = {10.1080/00268977900101031} }
Dale R, Herman M, Johns J, McKellar A, Nagler S and Strathy I (1979), "IMPROVED LASER FREQUENCIES AND DUNHAM COEFFICIENTS FOR ISOTOPICALLY SUBSTITUTED CARBON MONOXIDE.", Can J Phys. Vol. 57(5), pp. 677 – 686. [Abstract] [BibTeX] [DOI]
Abstract: New measurements of carbon monoxide laser frequencies in the 5. 3 to 7. 2 mu m region have been made using the techniques of infrared grating spectroscopy and heterodyne beat frequency detection. The observations concentrated on the rarer isotopic species 13C16O, 12C18O, and 13C18O, and on the lower frequency region of CO laser oscillation, where less data have previously been available. The new results have been combined with a large amount of previous data in a simultaneous least-squares fit involving all known isotopic species of CO. The resulting parameters are a set of 'reduced' Dunham coefficients and a set of mass-scaling factors which describe how their isotopic variation differs from the simple mass-dependence normally assumed. Laser frequencies calculated from the new Dunham coefficients are improved from those and they should prove useful in spectroscopic applications of the CO laser. Comprehensive tables of Dunham coefficients for all CO isotopes and of calculated laser frequencies for 12C16O, 13C16O, 12C18O, and 13C18O are given.
BibTeX: @article{Dale1979, author = {Dale, R.M. and Herman, M. and Johns, J.W.C. and McKellar, A.R.W. and Nagler, S. and Strathy, I.K.M.}, title = {IMPROVED LASER FREQUENCIES AND DUNHAM COEFFICIENTS FOR ISOTOPICALLY SUBSTITUTED CARBON MONOXIDE.}, journal = {Can J Phys}, year = {1979}, volume = {57}, number = {5}, pages = {677 – 686}, doi = {10.1139/p79-096} }
Gagné J, Leblanc B, Mongeau B, Carleer M and Bertrand L (1979), "Study by absorbing a vapor of a laser beam d'238 U(5L06) obtained using a hollow cathode lamp", Applied Optics. Vol. 18(7), pp. 1084 – 1087. [Abstract] [BibTeX] [DOI]
Abstract: The density of U atoms in the (5L06) ground state present in a vapor of this element from a hollow cathode lamp has been measured using laser absorption spectroscopy.The influence of the carrier gases (Ar, Kr, Xe) on the density, the absorption coefficient profiles, and on the ratio of U atoms to the dissipated electrical power has been investigated.It has been found that, in our range of operating conditions, the xenon gas is the most efficient.With xenon, a density of 2.2 × 1012 cm−3 ground-state U atoms is obtained when the lamp dissipates 40 W of electrical power.© 1979 Optical Society of America.
BibTeX: @article{Gagne1979a, author = {Gagné, J.M. and Leblanc, B. and Mongeau, B. and Carleer, M. and Bertrand, L.}, title = {Study by absorbing a vapor of a laser beam d'238 U(5L06) obtained using a hollow cathode lamp}, journal = {Applied Optics}, year = {1979}, volume = {18}, number = {7}, pages = {1084 – 1087}, doi = {10.1364/AO.18.001084} }
Gagné J-M, Carleer M, Leblanc B, Demers Y and Mongeau B (1979), "Générateur de vapeur d’uranium: La lampe à cathode creuse pulsée", Applied Optics. Vol. 18(13), pp. 2107 – 2111. [Abstract] [BibTeX] [DOI]
Abstract: The production of uranium vapors has been studied in the 5L°6 ground state using a pulsed hollow cathode lamp. The evolution of the 238U (5L°6) concentration with time has been studied with Xe and Ar as buffer gases. A density of 2.7 × 1013 atoms cm-3 was obtained with Xe as a buffer gas. In addition, those measurements, obtained from the absorption of a laser beam tuned to the 5758.143 Å (5L°6-17, 3617L6) transition, lowed the determination of the transition probability A = 2.1 × 105 sec-1 and of the branching ratio BR = 0.08 for this transition. © 1979 Optical Society of America.
BibTeX: @article{Gagne1979, author = {Gagné, J.-M. and Carleer, M. and Leblanc, B. and Demers, Y. and Mongeau, B.}, title = {Générateur de vapeur d’uranium: La lampe à cathode creuse pulsée}, journal = {Applied Optics}, year = {1979}, volume = {18}, number = {13}, pages = {2107 – 2111}, doi = {10.1364/AO.18.002107} }
Carleer M, Colin R and Jones W (1978), "Rotational analysis of the (f0+, e0-)-X21 transition of the antimony monofluoride molecule", Journal of Molecular Spectroscopy. Vol. 70(3), pp. 405 – 409. [Abstract] [BibTeX] [DOI]
Abstract: A rotational analysis is performed on the 0-0 band of the so called C2 band system of antimony monofluoride. The results show that the band actually consits of two transitions designated as the f0+-X21 and e0--X21 transitions. © 1978.
BibTeX: @article{Carleer1978, author = {Carleer, M. and Colin, R. and Jones, W.E.}, title = {Rotational analysis of the (f0+, e0-)-X21 transition of the antimony monofluoride molecule}, journal = {Journal of Molecular Spectroscopy}, year = {1978}, volume = {70}, number = {3}, pages = {405 – 409}, doi = {10.1016/0022-2852(78)90178-9} }
Lefebvre-Brion H and Colin R (1977), "Anomalous isotope effects in indirect predissociations. An example in the spectrum of BeH", Journal of Molecular Spectroscopy. Vol. 65(1), pp. 33 – 45. [Abstract] [BibTeX] [DOI]
Abstract: Measurements of the linewidths in the (3pπ) B2Π state of BeH and BeD which is predissociated by a 2Σ+ state show an anomalous isotope effect. Ab initio calculations of the five lowest excited 2Σ+ states of BeH show that the first excited 2Σ+ state is stable at a large inter-nuclear distance and is responsible for the observed predissociation. The anomalous isotope effect is explained by an indirect mechanism of predissociation involving this 2Σ+ state and the (3pσ) 2Σ+ state which is separated from the (3pπ) B2Π state by an energy of the order of magnitude of ωe. A new method to calculate the widths and the shifts of predissociated levels is presented and calculations in the case of BeH and BeD give good agreement with the experimental data. © 1977.
BibTeX: @article{LefebvreBrion1977, author = {Lefebvre-Brion, H. and Colin, R.}, title = {Anomalous isotope effects in indirect predissociations. An example in the spectrum of BeH}, journal = {Journal of Molecular Spectroscopy}, year = {1977}, volume = {65}, number = {1}, pages = {33 – 45}, doi = {10.1016/0022-2852(77)90356-3} }
Prevot F, Colin R and Jones W (1975), "Rotational analysis of the ultraviolet bands of the antimony monofluoride molecule", Journal of Molecular Spectroscopy. Vol. 56(3), pp. 432 – 440. [Abstract] [BibTeX] [DOI]
Abstract: A rotational analysis is performed on several bands of the ultraviolet systems of the SbF molecule obtained at high resolution in emission and in absorption. The results confirm the electronic term value diagram proposed earlier [J. Mol. Spectrosc. 49, 377 (1974)] and yield molecular constants for the first excited state a2 and for the highly excited C31 state of the molecule. © 1975.
BibTeX: @article{Prevot1975, author = {Prevot, F. and Colin, R. and Jones, W.E.}, title = {Rotational analysis of the ultraviolet bands of the antimony monofluoride molecule}, journal = {Journal of Molecular Spectroscopy}, year = {1975}, volume = {56}, number = {3}, pages = {432 – 440}, doi = {10.1016/0022-2852(75)90130-7} }
Colin R, de Greef D, Goethals P and Verhaegen G (1974), "The ionization potential of the BeH molecule", Chemical Physics Letters. Vol. 25(1), pp. 70 – 73. [Abstract] [BibTeX] [DOI]
Abstract: The ionization potential of the BeH molecule is derived from a few Rydberg states observed in the absorption spectrum and from "ab initio" calculations of the energies of the ground states of the BeH and BeH+ molecules at their equilibrium distances. The values are in agreement and yield PI(BeH, X2Σ+) = 66 100 ± 500 cm-1. © 1974.
BibTeX: @article{Colin1974, author = {Colin, R. and de Greef, D. and Goethals, P. and Verhaegen, G.}, title = {The ionization potential of the BeH molecule}, journal = {Chemical Physics Letters}, year = {1974}, volume = {25}, number = {1}, pages = {70 – 73}, doi = {10.1016/0009-2614(74)80334-9} }
De Greef D and Colin R (1974), "The electronic isotope shift in the A2Π-X2Σ+ bands of BeH, BeD and BeT", Journal of Molecular Spectroscopy. Vol. 53(3), pp. 455 – 465. [Abstract] [BibTeX] [DOI]
Abstract: The 0-0, 1-1, 2-2, and 3-3 bands of the A2Π-X2Σ+ transition of the tritiated beryllium monohydride molecule have been observed at 5000 Å in emission using a beryllium hollow-cathode discharge in a He + T2 mixture. The rotational analysis of these bands yields the following principal molecular constants. A2Π:Be = 4.192 cm-1; re = 1.333 A ̊X2Σ:Be = 4.142 cm-1; re = 1.341 A ̊ωe′ - ωe″ = 16.36 cm-1; ωe′Xe′ - ωe″Xe″ = 0.84 cm-1. From the pure electronic energy difference (EΠ - EΣ)BeT = 20 037.91 ± 1.5 cm-1 and the corresponding previously known values for BeH and BeD, the following electronic isotope shifts are derived ΔEei(BeH-BeT) = -4.7 ≠ 1.5cm1, ΔEei(BeH-BeT) = -1.8 ≠ 1.5cm1 and related to the theoretical approach given by Bunker to the problem of the breakdown of the Born-Oppenheimer approximation. © 1994.
BibTeX: @article{DeGreef1974, author = {De Greef, D. and Colin, R.}, title = {The electronic isotope shift in the A2Π-X2Σ+ bands of BeH, BeD and BeT}, journal = {Journal of Molecular Spectroscopy}, year = {1974}, volume = {53}, number = {3}, pages = {455 – 465}, doi = {10.1016/0022-2852(74)90082-4} }
Wang D, Jones W, Prevot F and Colin R (1974), "The b0+-X21 and b0+-X10+ bands of SbF", Journal of Molecular Spectroscopy. Vol. 49(3), pp. 377 – 387. [Abstract] [BibTeX] [DOI]
Abstract: In the emission spectrum of the SbF molecule a new band system is recorded in the near infrared. The rotational analysis of these new bands shows that they belong to the b0+-X21 and b0+-X1O+ transitions and yields molecular constants for the states involved. This new information, together with improved vibrational analyses of the B and C1 systems, permits the electronic energy diagram of the SbF molecule to be derived. © 1974.
BibTeX: @article{Wang1974, author = {Wang, D.K.W. and Jones, W.E. and Prevot, F. and Colin, R.}, title = {The b0+-X21 and b0+-X10+ bands of SbF}, journal = {Journal of Molecular Spectroscopy}, year = {1974}, volume = {49}, number = {3}, pages = {377 – 387}, doi = {10.1016/0022-2852(74)90018-6} }
Colin R, Devillers J and Prevot F (1972), "The b1Σ+-X3Σ- band system of PF", Journal of Molecular Spectroscopy. Vol. 44(2), pp. 230 – 235. [Abstract] [BibTeX] [DOI]
Abstract: The 0-0, 1-1, 2-2, 3-3 and 4-4 bands of the b1Σ+-X3Σ- transition of the PF molecule have been observed in the afterglow produced when PF5 + He (or Ar) is pumped rapidly through a microwave discharge. Measurements of the lines of the sR and oP branches of the strong 0-0 band, which lies at 7483 Å, allows the calculation of Te(b1Σ+) = 13 353.91 ± 0.05 cm-1 and the derivation of the position of all previously known singlet states of this molecule with respect to the triplet ground state. © 1972.
BibTeX: @article{Colin1972, author = {Colin, R. and Devillers, J. and Prevot, F.}, title = {The b1Σ+-X3Σ- band system of PF}, journal = {Journal of Molecular Spectroscopy}, year = {1972}, volume = {44}, number = {2}, pages = {230 – 235}, doi = {10.1016/0022-2852(72)90102-6} }
Horne R and Colin R (1972), "The A2Π ‐ X2Σ+ band system of BeH and BeD in absorption", Bulletin des Sociétés Chimiques Belges. Vol. 81(1), pp. 93 – 107. [Abstract] [BibTeX] [DOI]
Abstract: A description is given of the absorption spectrum in the region between 6000 and 1700 Å of the BeH and BeD molecules obtained in a King furnace. The A2Π ‐ X2Σ+ bands near 5000 Å, observed previously in emission, have been obtained at high resolution in absorption and reanalysed. Improved vibrational and rotational constants are given. Pure electronic energy differences (EΠ ‐ EΣ)BeH = 20 033.19 and (EΠ‐EΣ)BeD = 20 036.11 cm−1 have been derived and show the existence of an electronic isotope shift Δ νe(BeH ‐ BeD) = ‐2.9 ± 1.0 cm−1 which cannot sofar be explained by existing theories. Precise A‐doubling constants of the A2Π sate are also derived. Copyright © 1972 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim
BibTeX: @article{Horne1972, author = {Horne, R. and Colin, R.}, title = {The A2Π ‐ X2Σ+ band system of BeH and BeD in absorption}, journal = {Bulletin des Sociétés Chimiques Belges}, year = {1972}, volume = {81}, number = {1}, pages = {93 – 107}, doi = {10.1002/bscb.19720810108} }
Carleer M and Colin R (1970), "The f1Δ u-a1Δ g band system of S2 in absorption", Journal of Physics B: Atomic and Molecular Physics. Vol. 3(12), pp. 1715 – 1723. [Abstract] [BibTeX] [DOI]
Abstract: Using flash photolysis and flash discharge techniques, 28 bands of the f1 Delta u-a1 Delta g transition of S2 were photographed at high resolution in absorption. Vibrational and rotational analysis of these bands was made. The observation of this system in absorption allows the a 1 Delta g state to be identified as arising from the ground state electronic configuration pi u4 pi g2. The predissociation occurring between the v=10 and v=11 levels of the f1 Delta u state is probably a c+ type predissociation caused by a repulsive 3 Delta u state.
BibTeX: @article{Carleer1970, author = {Carleer, M. and Colin, R.}, title = {The f1Δ u-a1Δ g band system of S2 in absorption}, journal = {Journal of Physics B: Atomic and Molecular Physics}, year = {1970}, volume = {3}, number = {12}, pages = {1715 – 1723}, doi = {10.1088/0022-3700/3/12/015} }
Colin R and Drowart J (1968), "Mass spectrometric determination of dissociation energies of gaseous indium sulphides, selenides and tellurides", Transactions of the Faraday Society. Vol. 64, pp. 2611 – 2621. [Abstract] [BibTeX] [DOI]
Abstract: The atomization energies: D°0(InS) = 67.9 ± 3.5; D°0(InSe) = 57.7 ± 3.5; D °0(InTe) = 50.6 ± 3.5; ΔH °0(In2S) = 148.2 ± 4.0; ΔH°0(In2Se) = 132.7 ± 4.0; ΔH°0(In2Te) = 110.8 ± 4.0; ΔH°0(In2S2) = 224.5 ± 10.0; ΔH°0(In2Se 2) = 200.5 ± 10.0; ΔH° 0(In2Te2) = 173.2 ± 10.0 and ΔH0(InTe2) = 107.4 ± 4.0 kcal/mole were determined. The heat of formation of In2S3(s) was deduced : ΔH°298, f(In2S3) = -82.8 ± 4.5 kcal/mole. The dissociation energies D° 0(Se2) = 73.6 ± 2.0 and D° 0(Te2) = 55.9 ± 2.0 kcal/mole were also measured.
BibTeX: @article{Colin1968, author = {Colin, R. and Drowart, J.}, title = {Mass spectrometric determination of dissociation energies of gaseous indium sulphides, selenides and tellurides}, journal = {Transactions of the Faraday Society}, year = {1968}, volume = {64}, pages = {2611 – 2621}, doi = {10.1039/TF9686402611} }
Colin R, Drowart J and Verhaegen G (1965), "Mass-spectrometric study of the vaporization of tin oxides: Dissociation energy of SnO", Transactions of the Faraday Society. Vol. 61, pp. 1364 – 1371. [Abstract] [BibTeX] [DOI]
Abstract: The evaporation of tin oxide SnO2 and mixtures of tin and tin oxide was studied. The vaporization reactions are (Equation Presented) The dissociation energy of the molecule SnO was determined: D°0 = 126.5±2.0 kcal/mole; as well as the polymerization energies ΔH 298° = 66.8±4, 136.5±5, 207.6±5 kcal/mole for (SnO)2, (SnO)3 snd (SnO)4 respectively. A re-interpretation of the total vapour pressures given in the literature was made. The presence of the polymeric molecules is the cause of previously unexplained differences.
BibTeX: @article{Colin1965, author = {Colin, R. and Drowart, J. and Verhaegen, G.}, title = {Mass-spectrometric study of the vaporization of tin oxides: Dissociation energy of SnO}, journal = {Transactions of the Faraday Society}, year = {1965}, volume = {61}, pages = {1364 – 1371}, doi = {10.1039/tf9656101364} }
Drowart J, Colin R and Exsteen G (1965), "Mass-spectrometric study of the vaporization of lead monoxide: Dissociation energy of PbO", Transactions of the Faraday Society. Vol. 61, pp. 1376 – 1383. [Abstract] [BibTeX] [DOI]
Abstract: The composition of the vapour in equilibrium with lead oxide (yellow rhombic form β) in the temperature interval 1000-1150°K was determined mass spectrometrically. The predominant species are PbO, Pb2O 2, Pb3O3 and Pb4O4. From the partial PbO pressures measured here as well as those based on a re-interpretation of the literature data, taking the presence of the polymers into account, the dissociation energy of the molecule PbO was calculated: D 0°(PbO) = 88.4±l-4 kcal/mole. The enthalpy ΔH 298° of the reactions: Pb2O2(g) →2 PbO(g), Pb3O3(g) →3 PbO(g), Pb4O 4(g) →4 PbO(g), is 63.4±4, 126.4±6.0 and 202.0±10.0 kcal/mole respectively.
BibTeX: @article{Drowart1965a, author = {Drowart, J. and Colin, R. and Exsteen, G.}, title = {Mass-spectrometric study of the vaporization of lead monoxide: Dissociation energy of PbO}, journal = {Transactions of the Faraday Society}, year = {1965}, volume = {61}, pages = {1376 – 1383}, doi = {10.1039/tf9656101376} }
Drowart J, Degreve F, Verhaegen G and Colin R (1965), "Thermochemical study of the germanium oxides using a mass spectrometer: Dissociation energy of the molecule GeO", Transactions of the Faraday Society. Vol. 61, pp. 1072 – 1085. [Abstract] [BibTeX] [DOI]
Abstract: The mass spectrometric study of the vaporization of the compounds GeO 2(hex) and GeO(am) and of the mixture GeO2(hex)+Ge(c) made it possible to establish their mode of vaporization: GeO2(hex) →GeO(g)+1/2O2 (I) n GeO(am)→(GwO)n(g) (n = 1,2,3), (II) (n/2)GeO2(hex) + (n/2)Ge(c)→(GeO)n(g) (n = 1,2,3). (III) The enthalpies of vaporization are ΔH298° (I) = 124.3±2.4 kcal/mole; ΔH298°(II, n = 1) = 53.1± 1.0 kcal/mole; ΔH298°(III, n = 1) = 57.5±1.0 kcal/mole. The polymerization energies are ΔH 298° (GeO-GeO) = 44.7±3.0 kcal/mole; ΔH 298°(GeO-GeO-GeO) = 88.5±5.0 kcal/mole. Total pressures given in the literature were re-interpreted taking the presence of the polymers into account. The heat of formation of the metastable compound GeO(am) is ΔHf°(GeO) = -60.8±1.4 kcal/mole. The dissociation energy of the gaseous molecule GeO is D0°(GeO) = 156.2±1.9 kcal/mole.
BibTeX: @article{Drowart1965, author = {Drowart, J. and Degreve, F. and Verhaegen, G. and Colin, R.}, title = {Thermochemical study of the germanium oxides using a mass spectrometer: Dissociation energy of the molecule GeO}, journal = {Transactions of the Faraday Society}, year = {1965}, volume = {61}, pages = {1072 – 1085}, note = {All Open Access, Green Open Access}, doi = {10.1039/TF9656101072} }
Colin R (1964), "Thermodynamic study of germanium monotelluride using a mass spectrometer", Journal of Physical Chemistry. Vol. 68(2), pp. 428 – 430. [BibTeX] [DOI]
BibTeX: @article{Colin1964b, author = {Colin, R.}, title = {Thermodynamic study of germanium monotelluride using a mass spectrometer}, journal = {Journal of Physical Chemistry}, year = {1964}, volume = {68}, number = {2}, pages = {428 – 430}, doi = {10.1021/j100784a512} }
Colin R and Drowart J (1964), "Thermodynamic study of tin selenide and tin telluride using a mass spectrometer", Transactions of the Faraday Society. Vol. 60, pp. 673 – 683. [Abstract] [BibTeX] [DOI]
Abstract: In a mass-spectrometric investigation of the vapour in equilibrium with solid SnSe and solid SnTe, a number of reaction enthalpies were measured, which, combined with known thermochemical data, yield: (Equation Presented) The dissociation energies are compared with spectroscopic data.
BibTeX: @article{Colin1964, author = {Colin, R. and Drowart, J.}, title = {Thermodynamic study of tin selenide and tin telluride using a mass spectrometer}, journal = {Transactions of the Faraday Society}, year = {1964}, volume = {60}, pages = {673 – 683}, doi = {10.1039/tf9646000673} }
Colin R, Goldfinger P and Jeunehomme M (1964), "Mass-spectrometric studies of the vaporization of the sulphides of calcium, strontium and barium. The dissociation energy of S2 and SO", Transactions of the Faraday Society. Vol. 60, pp. 306 – 316. [Abstract] [BibTeX] [DOI]
Abstract: CaS, SrS and BaS have been evaporated from molybdenum Knudsen cells and the emerging molecular beam analyzed by mass spectrometry. From the composition of the vapour, the following thermodynamic properties of the gaseous species are obtained: D°0(S2) = 97±5 kcal mole-1 in agreement with a proposed value of D°0(S2) = 99.4±2.5 kcal mole-1 which takes into account data on dissociation energies of GeS, SnS, PbS, and spectroscopic data on D°0(S2). Further the values, D°0(CaS) = 73.7±4.5 kcal; D°0(SrS) = 74.1±4.5 kcal; D°0(BaS) = 94.7±4.5 kcal; ΔH(dim. BaS) = 113.9±5 kcal; ΔH°298 vap (CaS) = 14.0±5 kcal; ΔH°298 vap (SrS) = 143.0±5 kcal; ΔH°298 vap (BaS) = 122.5±5 kcal mole-1 were measured. Oxides in some of the samples permitted one to measure D°0(CaO) = 84.4±6 kcal; D°0(SrO) = 92.2±6 kcal; D°0(BaO) = 130.4±6 kcal from the equilibrium with SO; simultaneously the value D°0(SO) = 123.5 kcal mole-1 was confirmed.
BibTeX: @article{Colin1964a, author = {Colin, R. and Goldfinger, P. and Jeunehomme, M.}, title = {Mass-spectrometric studies of the vaporization of the sulphides of calcium, strontium and barium. The dissociation energy of S2 and SO}, journal = {Transactions of the Faraday Society}, year = {1964}, volume = {60}, pages = {306 – 316}, doi = {10.1039/tf9646000306} }
Colin R and Drowart J (1962), "Thermodynamic study of tin sulfide and lead sulfide using a mass spectrometer", The Journal of Chemical Physics. Vol. 37(5), pp. 1120 – 1125. [Abstract] [BibTeX] [DOI]
Abstract: A mass-spectrometric investigation of the vapor in equilibrium with solid SnS, solid PbS, and a mixture of SnS and PbS has yielded the following reaction enthalpies: SnS(s)→SnS(g) ΔH2980 = 52.6±1.6 kcal/mole 2SnS(s)→Sn2S2(g) 56.5±5.0 PbS(s)→PbS(g) 55.7±1.6 2PbS(s)→Pb 2S2(g) 66.6±5.0 PbS(g)→Pb(g) + 1/2 S 2(g) 28.8±2.6 Sn2S2(g)→2SnS(g) 48.7±5.0 Pb2S2(g)→2PbS(g) 44.8±5.0 SnPbS2(g)→SnS(g)+PbS(g) 46.5±5.0. The dissociation energies of gaseous SnS and PbS were determined to be D00 (SnS) = 110.1±3.0 kcal/mole, D00(PbS) = 79.1±2.8 kcal/mole and are compared with the spectroscopically determined values.
BibTeX: @article{Colin1962a, author = {Colin, R. and Drowart, J.}, title = {Thermodynamic study of tin sulfide and lead sulfide using a mass spectrometer}, journal = {The Journal of Chemical Physics}, year = {1962}, volume = {37}, number = {5}, pages = {1120 – 1125}, note = {All Open Access, Bronze Open Access}, doi = {10.1063/1.1733223} }
Colin R, Goldfinger P and Jeunehomme M (1962), "Existence of gaseous sulphides of the transition elements: Dissociation energy of gaseous MnS", Nature. Vol. 194(4825), pp. 282 – 283. [Abstract] [BibTeX] [DOI]
Abstract: IT is of interest to obtain data on the lattice energy, ΔH 00[at.], of solids, and dissociation energies, D 00, of gaseous molecules of whole groups of compounds, such as homonuclear molecules1, oxides2, sulphides 2, etc., and to study the variation of these properties, or the ratio of these magnitudes, ΔH00[at.]/D0 0 = α, as a function of the electronic structure of the constituting atoms. An interesting case is that of the sulphides of transition elements. © 1962 Nature Publishing Group.
BibTeX: @article{Colin1962, author = {Colin, R. and Goldfinger, P. and Jeunehomme, M.}, title = {Existence of gaseous sulphides of the transition elements: Dissociation energy of gaseous MnS}, journal = {Nature}, year = {1962}, volume = {194}, number = {4825}, pages = {282 – 283}, doi = {10.1038/194282a0} }
Colin R, Goldfinger P and Jeunehomme M (1960), "Mass spectrometric investigation of the vaporization of sulphides and the dissociation energy of S2", Nature. Vol. 187(4735), pp. 408 – 409. [Abstract] [BibTeX] [DOI]
Abstract: THE disagreement between second- and third-law values of the dissociation energy of S2(D00(S2)) obtained from equilibrium measurements was emphasized many years ago1. A relationship was also pointed out between the heat of combustion of SO, D 00(O2), D00(SO) and D00(S2), which should permit one to choose one of the values allowed by observed predissociations for D0 0(S2) and D00(SO). Recent measurements2 do not seem to settle the question3. © 1960 Nature Publishing Group.
BibTeX: @article{Colin1960, author = {Colin, R. and Goldfinger, P. and Jeunehomme, M.}, title = {Mass spectrometric investigation of the vaporization of sulphides and the dissociation energy of S2}, journal = {Nature}, year = {1960}, volume = {187}, number = {4735}, pages = {408 – 409}, doi = {10.1038/187408a0} }

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