[Calculs globaux variationnels de spectres rovibrationnels à haute résolution : effets isotopiques, anomalies d'intensités et confirmations expérimentales pour les molécules H2S, HDS, D2S]
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.
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.
Mot clés : Calcul variationnel, Spectres, Anomalies d'intensités, Effets isotopiques
@article{CRPHYS_2004__5_2_189_0,
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},
}
TY - JOUR AU - Vladimir G. Tyuterev AU - Laurence Régalia-Jarlot AU - David W. Schwenke AU - Sergei A. Tashkun AU - Yurii G. Borkov TI - Global variational calculations of high-resolution rovibrational spectra: isotopic effects, intensity anomalies and experimental confirmations for H2S, HDS, D2S molecules JO - Comptes Rendus. Physique PY - 2004 SP - 189 EP - 199 VL - 5 IS - 2 PB - Elsevier DO - 10.1016/j.crhy.2004.01.017 LA - en ID - CRPHYS_2004__5_2_189_0 ER -
%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 %V 5 %N 2 %I Elsevier %R 10.1016/j.crhy.2004.01.017 %G en %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, 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/
[1] J. Chem. Phys., 87 (1987), pp. 4294-4301
[2] (S. Wilson, ed.), Methods in Computational Chemistry, vol. 4, Plenum, New York, 1992
[3] J. Mol. Spectrosc., 128 (1988), pp. 478-501
[4] J. Phys. Chem., 100 (1996), pp. 2867-2884
[5] Computational Molecular Spectroscopy, Wiley, Chichester, 2000
[6] J. Chem. Phys., 97 (1992), pp. 7031-7054
[7] J. Chem. Phys., 106 (1997), pp. 5085-5090
[8] Atmos. Ocean. Opt., 16 (2003), pp. 220-230
[9] Computational Molecular Spectroscopy (P. Jensen; P.R. Bunker, eds.), Wiley, Chichester, 2000, pp. 15-68
[10] J. Chem. Phys., 106 (1997), pp. 4618-4639
[11] Science, 299 (2003), pp. 539-542
[12] J. Chem. Phys., 113 (2000), pp. 6592-6597
[13] J. Mol. Spectrosc., 198 (1999), pp. 57-76
[14] Chem. Phys. Lett., 316 (2000), pp. 271-279
[15] SPIE Proc., 5311 (2004), pp. 176-184
[16] J. Chem. Phys., 116 (2002), pp. 9749-9767
[17] J. Chem. Phys., 115 (2001), pp. 1229-1242
[18] Chem. Phys. Lett., 348 (2001), pp. 223-234
[19] Chem. Phys. Lett., 331 (2000), pp. 317-322
[20] J. Chem. Phys., 117 (2002), pp. 5192-5208
[21] Vl.G. Tyuterev, D.W. Schwenke, S.A. Tashkun, CCP1/CCP6/ChemReact Workshop UCL, London, March 2003, J. Chem. Phys., in press
[22] J. Mol. Spectrosc., 80 (1980), pp. 217-228
[23] J. Chem. Phys. A, 105 (2001), pp. 2352-2360
[24] J. Quant. Spectrosc. Radiat. Transfer, 66 (2000), pp. 101-105
[25] J. Mol. Spectrosc., 190 (1998), pp. 397-402
[26] J. Chem. Phys., 111 (1999), pp. 2444-2450
[27] Astrophys. J., 530 (2000), pp. 994-998
[28] J. Mol. Spectrosc., 201 (2000), pp. 297-309
[29] J. Mol. Spectrosc., 217 (2003), pp. 195-211
[30] J. Mol. Spectrosc., 224 (2003), pp. 32-60
[31] Computational Molecular Spectroscopy (P. Jensen; P.R. Bunker, eds.), Wiley, Chichester, 2000, pp. 305-324
[32] Appl. Opt., 42 (2003), pp. 5136-5139
[33] Vl.G. Tyuterev, A. Barbe, S.N. Mikhailenko, Yu.L. Babikov, The 17th HRMS Colloquium, Nijmegen, Niederland, 2001
[34] S. Grebenshchikov, R. Schinke, private communication
[35] J. Mol. Spectrosc., 188 (1998), pp. 148-162
[36] J. Chem. Phys., 90 (1989), pp. 783-794
[37] Atmos. Oceanic Opt., 14 (2001), pp. 753-761
[38] J. Mol. Spectrosc., 143 (1990), pp. 61-80
[39] L. Régalia-Jarlot, Vl.G. Tyuterev, Yu. Borkov, J. Malicet, X. Thomas, P. Von der Heyden, HRMS Colloquium, Dijon, September 2003, paper D28
[40] J. Quant. Spectrosc. Radiat. Transfer, 68 (2001), pp. 507-516
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