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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
Author(s) -
Barreto Patrícia R. P.,
Albernaz Alessandra F.,
Palazzetti Federico
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23073
Subject(s) - van der waals force , chemistry , xenon , van der waals surface , molecule , extension (predicate logic) , rare gas , series (stratigraphy) , van der waals strain , quantum , interaction energy , van der waals radius , van der waals molecule , representation (politics) , quantum chemical , atomic physics , physics , computational chemistry , quantum mechanics , paleontology , politics , computer science , political science , law , biology , programming language
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