Hardness and softness reactivity kernels within the spin-polarized density-functional theory

Eduardo Chamorro, Frank De Proft, Paul Geerlings

Resultado de la investigación: Article

29 Citas (Scopus)

Resumen

Generalized hardness and softness reactivity kernels are defined within a spin-polarized density-functional theory (SP-DFT) conceptual framework. These quantities constitute the basis for the global, local (i.e., r -position dependent), and nonlocal (i.e., r and r′ -position dependents) indices devoted to the treatment of both charge-transfer and spin-polarization processes in such a reactivity framework. The exact relationships between these descriptors within a SP-DFT framework are derived and the implications for chemical reactivity in such context are outlined.

Idioma originalEnglish
Número de artículo154104
PublicaciónJournal of Chemical Physics
Volumen123
N.º15
DOI
EstadoPublished - 15 oct 2005

Huella dactilar

softness
Density functional theory
hardness
reactivity
Hardness
density functional theory
Chemical reactivity
Spin polarization
Charge transfer
charge transfer
polarization

ASJC Scopus subject areas

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

Citar esto

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Hardness and softness reactivity kernels within the spin-polarized density-functional theory. / Chamorro, Eduardo; De Proft, Frank; Geerlings, Paul.

En: Journal of Chemical Physics, Vol. 123, N.º 15, 154104, 15.10.2005.

Resultado de la investigación: Article

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AU - De Proft, Frank

AU - Geerlings, Paul

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