Variational principles for discontinuous wave functions and the independent particle model of electronic structure

Abstract:

Using the variational method advanced by McCavert and Rudge, we obtain the independent particle model variational principle for loge localized discontinuous wave functions. The transformation of the variational expressions into matrix form when the loge localized discontinuous orbitals are expanded in finite basis sets is discussed. The simplifications brought about by this new method in the evaluation of molecular integrals are indicated. Copyright © 1975 John Wiley & Sons, Inc.

Año de publicación:

1975

Keywords:

Fuente:

scopus