Analysis of the intermolecular potential of Ar–CH4: Anabinitiostudy

Autor:	asiński, S. M. Cybulski, Grzegorz Chal, M. M. Szczȩśniak
Rok vydání:	1992
Předmět:	Chemistry Intermolecular force Ab initio General Physics and Astronomy symbols.namesake Ab initio quantum chemistry methods Chemical physics Bound state Potential energy surface symbols Molecule Physical and Theoretical Chemistry Atomic physics Perturbation theory van der Waals force
Zdroj:	The Journal of Chemical Physics. 96:463-469
ISSN:	1089-7690 0021-9606
Popis:	The perturbation theory of intermolecular forces in conjunction with the supermolecular Mo/ller–Plesset treatment is applied in the analysis of the potential energy surface of Ar–CH4. The anisotropy of the Ar–CH4 potential energy surface is chiefly due to exchange repulsion. In the equilibrium structure, Ar approaches the face of CH4 tetrahedron thus avoiding contacts with C–H bonds. The equilibrium Ar–C separation was found equal to 7.5 a0 and the De energy to 113 cm−1. We estimate that our De may be too small by up to 25% with respect to the accurate value. The properties of Ar–CH4 are also compared with other Ar‐molecule systems, such as Ar–NH3, Ar–H2O, and Ar–HCl. We find that the equilibrium structures of weak proton donors bound to Ar (CH4, NH3) are determined by the exchange repulsion, while those of efficient proton donors, such as HCl (and to a lesser extent H2O), result from the strong polarization of Ar in the field of a molecule.
Databáze:	OpenAIRE
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