Izvorni znanstveni članak

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

Sažetak

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.

Ključne riječi

Hrčak ID:

137254

URI

https://hrcak.srce.hr/137254

Datum izdavanja:

15.6.1992.

Posjeta: 640 *