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

J Phys Chem A. 2011 Nov 17;115(45):12998-3000. doi: 10.1021/jp2043625. Epub 2011 Jul 6.

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, V(nn), at equilibrium to the electron-nuclear term, V(en), and the total kinetic energy.