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Comptes Rendus Physique
Volume 5, n° 2
pages 189-199 (mars 2004)
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

Vladimir G.  Tyuterev a * ,  Laurence  Régalia-Jarlot a ,  David W.  Schwenke b ,  Sergei A.  Tashkun c ,  Yurii G.  Borkov c
aGSMA, Université de Reims, Faculté des sciences, Moulin de la Housse, BP 1039, 51687 Reims cedex 2, France 
bNASA Ames Research Center, Moffett Field, CA 94035-1000, USA 
cLTS, Institute of Atmospheric Optics, 1, Akademitcheskii av., 634055, Tomsk, Russia 

*Corresponding author.

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. To cite this article: Vl.G. Tyuterev et al., C. R. Physique 5 (2004).


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. Pour citer cet article : Vl.G. Tyuterev et al., C. R. Physique 5 (2004).

Mots clés  : Variational calculations ; Spectra ; Intensity anomalies ; Isotopic effects.

Mots clés  : Calcul variationnel ; Spectres ; Anomalies d'intensités ; Effets isotopiques.

© 2004  Académie des sciences@@#104156@@

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