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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 MB) str. 17-27 preuzimanja: 128* citiraj
APA 6th Edition
Chalasiñski, G. i Szczèsniak, M.M. (1992). Structure and Energy of Ar-Molecule Complexes from ab initio Calculations. Croatica Chemica Acta, 65 (1), 17-27. Preuzeto s https://hrcak.srce.hr/137254
MLA 8th Edition
Chalasiñski, G. i M. M. Szczèsniak. "Structure and Energy of Ar-Molecule Complexes from ab initio Calculations." Croatica Chemica Acta, vol. 65, br. 1, 1992, str. 17-27. https://hrcak.srce.hr/137254. Citirano 01.03.2021.
Chicago 17th Edition
Chalasiñski, G. i M. M. Szczèsniak. "Structure and Energy of Ar-Molecule Complexes from ab initio Calculations." Croatica Chemica Acta 65, br. 1 (1992): 17-27. https://hrcak.srce.hr/137254
Harvard
Chalasiñski, G., i Szczèsniak, M.M. (1992). 'Structure and Energy of Ar-Molecule Complexes from ab initio Calculations', Croatica Chemica Acta, 65(1), str. 17-27. Preuzeto s: https://hrcak.srce.hr/137254 (Datum pristupa: 01.03.2021.)
Vancouver
Chalasiñski G, Szczèsniak MM. Structure and Energy of Ar-Molecule Complexes from ab initio Calculations. Croatica Chemica Acta [Internet]. 1992 [pristupljeno 01.03.2021.];65(1):17-27. Dostupno na: https://hrcak.srce.hr/137254
IEEE
G. Chalasiñski i M.M. Szczèsniak, "Structure and Energy of Ar-Molecule Complexes from ab initio Calculations", Croatica Chemica Acta, vol.65, br. 1, str. 17-27, 1992. [Online]. Dostupno na: https://hrcak.srce.hr/137254. [Citirano: 01.03.2021.]

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.

Hrčak ID: 137254

URI
https://hrcak.srce.hr/137254

Posjeta: 226 *