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Revisiting the definition of local hardness and...
Journal article

Revisiting the definition of local hardness and hardness kernel

Abstract

An analysis of the hardness kernel and local hardness is performed to propose new definitions for these quantities that follow a similar pattern to the one that characterizes the quantities associated with softness, that is, we have derived new definitions for which the integral of the hardness kernel over the whole space of one of the variables leads to local hardness, and the integral of local hardness over the whole space leads to global …

Authors

Polanco-Ramírez CA; Franco-Pérez M; Carmona-Espíndola J; Gázquez JL; Ayers PW

Journal

Physical Chemistry Chemical Physics, Vol. 19, No. 19, pp. 12355–12364

Publisher

Royal Society of Chemistry (RSC)

Publication Date

May 17, 2017

DOI

10.1039/c7cp00691h

ISSN

1463-9076