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

Eduardo Chamorro, Frank De Proft, Paul Geerlings

Resultado de la investigación: Contribución a una revistaArtículo

30 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 originalInglés
Número de artículo154104
PublicaciónJournal of Chemical Physics
Volumen123
N.º15
DOI
EstadoPublicada - 15 oct 2005

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

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