Croatica Chemica Acta, Vol. 57 No. 6, 1984.
Review article
Properties of the Fermi Hole in Molecules
William L. Luken
; Department of Chemistry, Mississippi State University, Mississippi State, MS 39762, USA
Abstract
The Fermi hole is a direct consequence of the exclusion
principle for electronic wavefunctions of atoms, molecules, and
solid state structures. The shape of the Fermi hole is determined
by a function which is parametrically dependent on the position
of a probe electron. The natural representation of this function is ·
determined by a set of Fermi hole na1ural orbitals and their
occupation numbers. The Fermi hole for a wavefunction consisting
of a single Slater determinant is given by the square of a Fermi
orbital. The sensitivity of a Fermi orbital to the position of the
probe electron is given by the Fermi hole mobility function. A set
of Fermi orbitals can be used to transform a set of canonical
SCF molecular orbitals into localized orbitals.
Keywords
Hrčak ID:
194021
URI
Publication date:
21.5.1985.
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