Journal article
Beyond electronegativity and local hardness: Higher-order equalization criteria for determination of a ground-state electron density
Abstract
Higher-order global softnesses, local softnesses, and softness kernels are defined along with their hardness inverses. The local hardness equalization principle recently derived by the authors is extended to arbitrary order. The resulting hierarchy of equalization principles indicates that the electronegativity/chemical potential, local hardness, and local hyperhardnesses all are constant when evaluated for the ground-state electron density. …
Authors
Ayers PW; Parr RG
Journal
The Journal of Chemical Physics, Vol. 129, No. 5,
Publisher
AIP Publishing
Publication Date
August 7, 2008
DOI
10.1063/1.2957900
ISSN
0021-9606