Higher order derivatives for nuclear indexes in the framework of density functional theory

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

Abstract

An attempt was made to search for general relationships between higher order derivatives of a nuclear Fukui function with respect to the electron number at a constant external potential. These relationships were derived for the four Legendre transformed ensembles of DFT. The resulting relationships can be useful expressions to build up a more complete reactivity picture based on global, local, and nonlocal electronic and nuclear indexes.

Más información

Título según WOS: Higher order derivatives for nuclear indexes in the framework of density functional theory
Título según SCOPUS: Higher order derivatives for nuclear indexes in the framework of density functional theory
Título de la Revista: JOURNAL OF CHEMICAL PHYSICS
Volumen: 115
Número: 15
Editorial: AIP Publishing
Fecha de publicación: 2001
Página de inicio: 6822
Página final: 6826
Idioma: English
URL: http://scitation.aip.org/content/aip/journal/jcp/115/15/10.1063/1.1394755
DOI:

10.1063/1.1394755

Notas: ISI, SCOPUS