Potential energy surfaces for van der waals complexes of rare gases with H2S and H2S2: Extension to xenon interactions and hyperspherical harmonics representation |
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| Authors: | Patrícia R P Barreto Alessandra F Albernaz Federico Palazzetti |
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| Institution: | 1. Laboratório Associado de Plasma—LAP Instituto Nacional de Pesquisas Espaciais—INPE/MCT CP515 S?o José dos Campos, SP, CEP 12247–970, Brazil;2. Instituto de Física, Universidade de Brasília CP04455, Brasília, DF, CEP 70919–970, Brazil;3. Dipartimento di Chimica, Università di Perugia, Perugia 06123, Italy |
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| 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 H2S as a rigid molecule, and H2S2, considered as a floppy molecule with respect to torsional mode. For the H2S‐rare gas systems, the representation is based on a minimal model, here introduced and discussed. For H2S2, 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 |
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| Keywords: | H2O‐Rg H2S‐Rg H2O2‐Rg H2S2‐Rg interaction energy van der Waals complex |
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