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Beyond electronegativity and local hardness:...
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