Abinitiostudy of van der Waals interaction of CO2with Ar

Autor:	Peter J. Marshall, Marc A. ter Horst, Joanna Sadlej, asiński, M. M. Szczȩśniak, Cynthia J. Jameson, Grzegorz Chal
Rok vydání:	1996
Předmět:	Chemistry Ab initio Van der Waals surface General Physics and Astronomy symbols.namesake Ab initio quantum chemistry methods Saddle point Potential energy surface symbols Van der Waals radius Physical and Theoretical Chemistry Atomic physics van der Waals force Pair potential
Zdroj:	The Journal of Chemical Physics. 104:6569-6576
ISSN:	1089-7690 0021-9606
Popis:	The ab initio potential energy surface of the ArCO2 cluster is calculated using the supermolecular Mo/ller–Plesset perturbation theory (S‐MPPT) and dissected into its fundamental components; electrostatic, exchange, induction, and dispersion energies. The surface contains a single minimum for the perpendicular approach of Ar toward the C atom which has a well depth of ∼210 cm−1 at R=6.5 a0. This value is obtained using an extended basis set supplied with the bond functions and the fourth order supermolecular Mo/ller–Plesset calculations, and is expected to be accurate to within ±5%. The areas of the surface corresponding to the collinear approach of Ar to CO2 contain an extended plateau. The saddle point in this region for R=9.0 a0 is stabilized by 117 cm−1. The analytical pair potential for Ar–CO2 obtained by fitting to the individual interaction components is provided. The three‐body effects in the related cluster, Ar2CO2, are examined for two configurations of the Ar2CO2 cluster. The overall nonadditiv...
Databáze:	OpenAIRE
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