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

E. Chamorro, P. Fuentealba, R. Contreras

Resultado de la investigación: Article

9 Citas (Scopus)

Resumen

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.

Idioma originalEnglish
Páginas (desde-hasta)6822-6826
Número de páginas5
PublicaciónJournal of Chemical Physics
Volumen115
N.º15
DOI
EstadoPublished - 15 oct 2001

Huella dactilar

Discrete Fourier transforms
Density functional theory
density functional theory
Derivatives
Electrons
reactivity
electronics
electrons

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

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Higher order derivatives for nuclear indexes in the framework of density functional theory. / Chamorro, E.; Fuentealba, P.; Contreras, R.

En: Journal of Chemical Physics, Vol. 115, N.º 15, 15.10.2001, p. 6822-6826.

Resultado de la investigación: Article

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