Second-order Møller-plesset calculations of total ground-state energies of tetrahedral and octahedral molecules at equilibrium, confronted with some model-dependent scaling properties

Alisa Krishtal, C. Van Alsenoy, N. H. March

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

Using second-order Møller-Plesset (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 Thomas-Fermi electron density method relates the known nuclear-nuclear potential energy, Vnn, at equilibrium to the electron-nuclear term, Ven, and the total kinetic energy.

Original languageEnglish (US)
Pages (from-to)12998-13000
Number of pages3
JournalJournal of Physical Chemistry A
Volume115
Issue number45
DOIs
StatePublished - Nov 17 2011
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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