Beyond electronegativity and local hardness: Higher-order equalization criteria for determination of a ground-state electron density.
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. The new equalization principles can be used to test whether a trial electron density is an accurate approximation to the true ground-state density and to discover molecules with desired reactive properties, as encapsulated by their chemical reactivity indicators.
Ayers
Paul W
PW
Department of Chemistry, McMaster University, Hamilton, Ontario, Canada. ayers@mcmaster.ca
Parr
Robert G
RG