Some relationships within the nonlocal (pair-site) chemical reactivity formalism of density functional theory

Chamorro, E.; Contreras R.; Fuentealba P.

Abstract

General and exact relationships within the nonlocal (pair-site) reactivity context are explicitly derived in the framework of density functional theory. The equations are expressed in terms of linear response functions and associated kernels of the Fukui function and its derivatives with respect to the electron number at constant external potential. It is shown that under a local approximation for the general nonlocal pair-site kernels, the nonlocality character of the chemical response must appear only implicitly through the changes in the chemical potential of the system. In the framework of a more general nonlocal reactivity theory, new relations can be written through the incorporation of more spatial coordinates. The case of a three-site equation between Fukui functions has been explored. (C) 2000 American Institute of Physics. [S0021- 9606(00)30648-1].

Más información

Título según WOS: Some relationships within the nonlocal (pair-site) chemical reactivity formalism of density functional theory
Título según SCOPUS: Some relationships within the nonlocal (pair-site) chemical reactivity formalism of density functional theory
Título de la Revista: JOURNAL OF CHEMICAL PHYSICS
Volumen: 113
Número: 24
Editorial: AIP Publishing
Fecha de publicación: 2000
Página de inicio: 10861
Página final: 10866
Idioma: English
URL: http://scitation.aip.org/content/aip/journal/jcp/113/24/10.1063/1.1327265
DOI:

10.1063/1.1327265

Notas: ISI, SCOPUS