Vibrational matrix shift simulations of SO2 in rare gases: importance of many-body effects

Autor:	A.I. Krylova, Alexander V. Nemukhin, Nikolai F. Stepanov
Rok vydání:	1992
Předmět:	chemistry.chemical_classification Infrared Chemistry Triatomic molecule Matrix isolation Condensed Matter Physics Biochemistry Molecular physics Many body Matrix (mathematics) Computational chemistry Cluster (physics) Physical and Theoretical Chemistry Pair potential Inorganic compound
Zdroj:	Journal of Molecular Structure: THEOCHEM. 262:55-64
ISSN:	0166-1280
DOI:	10.1016/0166-1280(92)85097-5
Popis:	It is shown that a pair interaction potential approximation fails to reproduce the experimental tendencies in vibrational shifts for SO2 in solid rare gases matrices of Ar, Kr, and Xe. Various approximations within a finite-size cluster model have been tested to estimate frequency shifts in SO2. Pair potential parameters which allow reproduction of the structures of Ar-O3 and Ar-SO2 complexes lead to computed matrix shifts that are always positive and small compared to the experimental data. With the addition of the three-body interaction terms considerable improvements in calculation results are obtained.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::05b6d81d76e3735c2687b64486440204 https://doi.org/10.1016/0166-1280(92)85097-5 Zobrazit plný text záznamu