Relations among several nuclear and electronic density functional reactivity indexes

Torrent-Sucarrat, M; Luis, JM; Duran, M; Toro-Labbe, A; Sola, M

Abstract

A set of connections among several nuclear and electronic indexes of reactivity in the framework of the conceptual Density Functional Theory by using an expansion ofthe energy functional in terms of the total number of electrons and the normal coordinates within a canonical ensemble was derived. The relations obtained provided explicit links between important quantities related to the chemical reactivity of a system. This paper particularly demonstrates that the derivative of the electronic energy with respect to the external potential of a system in its equilibrium geometry was equal to the negative of the nuclear repulsion derivative with respect to the external potential.

Más información

Título según WOS: Relations among several nuclear and electronic density functional reactivity indexes
Título según SCOPUS: Relations among several nuclear and electronic density functional reactivity indexes
Título de la Revista: JOURNAL OF CHEMICAL PHYSICS
Volumen: 119
Número: 18
Editorial: AMER INST PHYSICS
Fecha de publicación: 2003
Página de inicio: 9393
Página final: 9400
Idioma: English
URL: http://scitation.aip.org/content/aip/journal/jcp/119/18/10.1063/1.1615763
DOI:

10.1063/1.1615763

Notas: ISI, SCOPUS