An information-theoretic resolution of the ambiguity in the local hardness

Zadeh, FH; Fuentealba P.; Cárdenas C; Ayers, PW

Abstract

The ambiguity of the local hardness is resolved by using information theory to select definitions of the local hardness that are as close as possible to a well-defined approximate formula for the local hardness. A condensed local hardness is derived by using the atomic hardnesses as a reference distribution; a pointwise local hardness is derived by using the uniform electron gas as a reference distribution. This information-theoretic condensed local hardness is tested by examining electrophilic attack on some substituted pyridines.

Más información

Título según WOS: An information-theoretic resolution of the ambiguity in the local hardness
Título de la Revista: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volumen: 16
Número: 13
Editorial: ROYAL SOC CHEMISTRY
Fecha de publicación: 2014
Página de inicio: 6019
Página final: 6026
Idioma: English
DOI:

10.1039/c3cp52906a

Notas: ISI