Global variational calculations of high-resolution rovibrational spectra: isotopic effects, intensity anomalies and experimental confirmations for H<sub>2</sub>S, HDS, D<sub>2</sub>S molecules

Vladimir G. Tyuterev; Laurence Régalia-Jarlot; David W. Schwenke; Sergei A. Tashkun; Yurii G. Borkov

doi:10.1016/j.crhy.2004.01.017

Global variational calculations of high-resolution rovibrational spectra: isotopic effects, intensity anomalies and experimental confirmations for H₂S, HDS, D₂S molecules

Presented by: Guy Laval

Vladimir G. Tyuterev ¹ ; Laurence Régalia-Jarlot ¹; David W. Schwenke ²; Sergei A. Tashkun ³; Yurii G. Borkov ³

¹ GSMA, Université de Reims, Faculté des sciences, Moulin de la Housse, BP 1039, 51687 Reims cedex 2, France
² NASA Ames Research Center, Moffett Field, CA 94035-1000, USA
³ LTS, Institute of Atmospheric Optics, 1, Akademitcheskii av., 634055, Tomsk, Russia

Comptes Rendus. Physique, Gas phase molecular spectroscopy, Volume 5 (2004) no. 2, pp. 189-199.

Abstract
Résumé

Variational calculations of high-resolution infrared molecular spectra for isotopically substituted triatomic molecules from potential and dipole moment functions are discussed. A study of intensity anomalies and of their isotopical behavior especially for symmetry-breaking substitutions represents a particularly interesting subject. Extreme manifestations of intensity anomalies present in spectra of the hydrogen sulfide molecule are considered. A first qualitative experimental confirmation of reported theoretical results for deuterium containing species is discussed.

Les calculs variationnels de spectres moléculaires infrarouge à haute résolution, à partir des fonctions potentielle et moment dipolaire pour les molécules triatomiques isotopotomers, sont discutés. Une étude des anomalies d' intensités et de leur comportement isotopique spécialement pour les substitutions qui change la symétrie, présentent un sujet particulièrement intéressant. Des manifestations importantes d'anomalies d'intensité attendues dans les spectres de sulfure d'hydrogène sont envisagées. Une première confirmation expérimentale qualitative des résultats théoriques pour les espèces deutérées est illustrée dans cet article.

Published online: 2004-03-01

DOI: 10.1016/j.crhy.2004.01.017

Keywords: Variational calculations, Spectra, Intensity anomalies, Isotopic effects
Mots-clés : Calcul variationnel, Spectres, Anomalies d'intensités, Effets isotopiques

Author's affiliations:

Vladimir G. Tyuterev ¹; Laurence Régalia-Jarlot ¹; David W. Schwenke ²; Sergei A. Tashkun ³; Yurii G. Borkov ³

¹ GSMA, Université de Reims, Faculté des sciences, Moulin de la Housse, BP 1039, 51687 Reims cedex 2, France
² NASA Ames Research Center, Moffett Field, CA 94035-1000, USA
³ LTS, Institute of Atmospheric Optics, 1, Akademitcheskii av., 634055, Tomsk, Russia

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     author = {Vladimir G. Tyuterev and Laurence R\'egalia-Jarlot and David W. Schwenke and Sergei A. Tashkun and Yurii G. Borkov},
     title = {Global variational calculations of high-resolution rovibrational spectra: isotopic effects, intensity anomalies and experimental confirmations for {H\protect\textsubscript{2}S,} {HDS,} {D\protect\textsubscript{2}S} molecules},
     journal = {Comptes Rendus. Physique},
     pages = {189--199},
     publisher = {Elsevier},
     volume = {5},
     number = {2},
     year = {2004},
     doi = {10.1016/j.crhy.2004.01.017},
     language = {en},
}

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%0 Journal Article
%A Vladimir G. Tyuterev
%A Laurence Régalia-Jarlot
%A David W. Schwenke
%A Sergei A. Tashkun
%A Yurii G. Borkov
%T Global variational calculations of high-resolution rovibrational spectra: isotopic effects, intensity anomalies and experimental confirmations for H2S, HDS, D2S molecules
%J Comptes Rendus. Physique
%D 2004
%P 189-199
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%N 2
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%R 10.1016/j.crhy.2004.01.017
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%F CRPHYS_2004__5_2_189_0

Vladimir G. Tyuterev; Laurence Régalia-Jarlot; David W. Schwenke; Sergei A. Tashkun; Yurii G. Borkov. Global variational calculations of high-resolution rovibrational spectra: isotopic effects, intensity anomalies and experimental confirmations for H₂S, HDS, D₂S molecules. Comptes Rendus. Physique, Gas phase molecular spectroscopy, Volume 5 (2004) no. 2, pp. 189-199. doi : 10.1016/j.crhy.2004.01.017. https://comptes-rendus.academie-sciences.fr/physique/articles/10.1016/j.crhy.2004.01.017/

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