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The dependence on and continuity of the energy and...
Journal article

The dependence on and continuity of the energy and other molecular properties with respect to the number of electrons

Abstract

It was recently shown that the size consistency of the energy implies that, for any system with a rational number of electrons, the energy is given by the weighted average of the two systems with the nearest integer numbers of electrons. Specifically, E[N+P/Q] =  (1−P/Q)E[N] + (P/Q)E[N+1]. This paper extends that analysis, showing that the same result holds for irrational numbers of electrons. This proves that the energy is a continuous …

Authors

Ayers PW

Journal

Journal of Mathematical Chemistry, Vol. 43, No. 1, pp. 285–303

Publisher

Springer Nature

Publication Date

1 2008

DOI

10.1007/s10910-006-9195-5

ISSN

0259-9791