In this paper, we report accurate first-principles variational rovibrational spectra predictions for the three double deuterated ethylene isotopologs denoted as cis, trans, and as-12C2H2D2. Calculations were performed in the framework of the normal-mode approach using our ab initio 12C2H4 (D2h) Born-Oppenheimer potential energy and dipole moment surfaces. Symmetry breaking effects under bideuterated H → D substitutions (D2h → C2v/C2h) and their impact on infrared spectra are studied from normal mode transformations. All theoretical spectra simulated at 296 K up to J = 38 are in good agreement, both for line positions and in absorption cross sections, with the experiment. Accurate theoretical line lists providing for the first time intensities of rovibrational transitions are computed for the three species in the range (0–4500) cm−1 and will be available on our TheoReTS information system (http://theorets.univ-reims.fr and http://theorets.tsu.ru). These results can be used for remote sensing retrieval of isotopic species using predicted line intensities and experimentally optimized line positions.
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21 May 2019
Research Article|
May 16 2019
Symmetry effects in rotationally resolved spectra of bi-deuterated ethylene: Theoretical line intensities of cis, trans, and as-C2H2D2 isotopomers
Dominika Viglaska
;
Dominika Viglaska
a)
1
Groupe de Spectrométrie Moléculaire et Atmosphérique
, UMR CNRS 7331, BP 1039, F-51687, Reims Cedex 2, France
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Michael Rey;
Michael Rey
1
Groupe de Spectrométrie Moléculaire et Atmosphérique
, UMR CNRS 7331, BP 1039, F-51687, Reims Cedex 2, France
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Andrei V. Nikitin
;
Andrei V. Nikitin
2
V.E. Zuev Institute of Atmospheric Optics, Russian Academy of Sciences
, 1, Akademichesky Avenue, 634055 Tomsk, Russia
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Vladimir G. Tyuterev
Vladimir G. Tyuterev
1
Groupe de Spectrométrie Moléculaire et Atmosphérique
, UMR CNRS 7331, BP 1039, F-51687, Reims Cedex 2, France
3
Laboratory of Quantum Mechanics of Molecules and Radiative Processes, Tomsk State University
, 36 Lenin Avenue, 634050 Tomsk, Russia
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a)
Electronic mail: dominika.viglaska@univ-reims.fr
J. Chem. Phys. 150, 194303 (2019)
Article history
Received:
March 20 2019
Accepted:
April 24 2019
Citation
Dominika Viglaska, Michael Rey, Andrei V. Nikitin, Vladimir G. Tyuterev; Symmetry effects in rotationally resolved spectra of bi-deuterated ethylene: Theoretical line intensities of cis, trans, and as-C2H2D2 isotopomers. J. Chem. Phys. 21 May 2019; 150 (19): 194303. https://doi.org/10.1063/1.5096883
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