Potential energy surfaces for van der waals complexes of rare gases with H 2 S and H 2 S 2 : Extension to xenon interactions and hyperspherical harmonics representation

Abstract This article is an account and extension of a series of recent investigations, which using extensive quantum chemical methods provide analytical hyperspherical representations of the potential energy surfaces for the interactions of rare gases with H 2 S as a rigid molecule, and H 2 S 2 , c...

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Published inInternational journal of quantum chemistry Vol. 112; no. 3; pp. 834 - 847
Main Authors Barreto, Patrícia R. P., Albernaz, Alessandra F., Palazzetti, Federico
Format Journal Article
LanguageEnglish
Published 05.02.2012
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Summary:Abstract This article is an account and extension of a series of recent investigations, which using extensive quantum chemical methods provide analytical hyperspherical representations of the potential energy surfaces for the interactions of rare gases with H 2 S as a rigid molecule, and H 2 S 2 , considered as a floppy molecule with respect to torsional mode. For the H 2 S‐rare gas systems, the representation is based on a minimal model, here introduced and discussed. For H 2 S 2 , the study of the interaction with Xe, not considered previously, completes the series. The results are discussed with reference to the properties and trends expected for interactions of van der Waals type. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.23073