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
January 2008
DOI
10.1007/s10910-006-9195-5
ISSN
0259-9791