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Structure and Energy of Ar-Molecule Complexes from ab initio Calculations

G. Chalasiñski ; Department of Chemistry, University of Warsaw, ul. Pasteura 1, 02-093 Warsaw, Poland
M. M. Szczèsniak ; Department of Chemistry and Biochemistry, Southern Illinois University Carbondale, Illinois 62901, USA

Puni tekst: engleski pdf 25.630 Kb

str. 17-27

preuzimanja: 223



Structure and energy of Ar-moleculc complexes is analyzed in terms of the anisotropy of separate contributions to the interaction energy: exchange, dispersion, and induction (SCF-dcformation). Individual terms arc obtained from an ab initio approach, a combination of the super-molecular Mollcr- -Plcsset perturbation theory with the perturbation theory of intcrmolccular forces. An analysis, performed for several prototype Ar-molccule dimers, elucidates the principal factors which determine the shape of the potential energy surface and the equilibrium geometry of the rare-gas-molecule van dor Waals complexes.

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