Publication
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
Author
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.
Language
English
Source (journal)
The journal of physical chemistry : A : molecules, spectroscopy, kinetics, environment and general theory. - Washington, D.C., 1997, currens
Publication
Washington, D.C. : 2011
ISSN
1089-5639 [print]
1520-5215 [online]
Volume/pages
115:45(2011), p. 12998-13000
ISI
000296685500058
Full text (Publisher's DOI)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 06.02.2012
Last edited 20.09.2017
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