Title
Second-order Møller-Plesset calculations of total ground-state energies of tetrahedral and octahedral molecules at equilibrium, confronted with some model-dependent scaling properties Second-order Møller-Plesset calculations of total ground-state energies of tetrahedral and octahedral molecules at equilibrium, confronted with some model-dependent scaling properties
Author
Faculty/Department
Faculty of Sciences. Chemistry
Faculty of Sciences. Physics
Publication type
article
Publication
Washington, D.C. ,
Subject
Physics
Chemistry
Source (journal)
The journal of physical chemistry : A : molecules, spectroscopy, kinetics, environment and general theory. - Washington, D.C., 1997, currens
Volume/pages
115(2011) :45 , p. 12998-13000
ISSN
1089-5639
1520-5215
ISI
000296685500058
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Using second-order MøllerPlesset (MP2) optimized geometries, calculations of total energies of some 20 tetrahedral and octahedral molecules have been carried out. We have then confronted these first-principles results, which of course include a fraction of the electronic correlation energy, with some model-dependent scaling properties. In particular, one scaling relation emerging from the semiclassical ThomasFermi electron density method relates the known nuclearnuclear potential energy, Vnn, at equilibrium to the electronnuclear term, Ven, and the total kinetic energy.
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