Generalized nuclear Fukui functions in the framework of spin-polarized density-functional theory

E. Chamorro, F. De Proft, P. Geerlings

Resultado de la investigación: Contribución a una revistaArtículo

25 Citas (Scopus)

Resumen

An extension of Cohen's nuclear Fukui function is presented in the spin-polarized framework of density-functional theory (SP-DFT). The resulting new nuclear Fukui function indices ΦNα and ΦSα are intended to be the natural descriptors for the responses of the nuclei to changes involving charge transfer at constant multiplicity and also the spin polarization at constant number of electrons. These generalized quantities allow us to gain new insights within a perturbative scheme based on DFT. Calculations of the electronic and nuclear SP-DFT quantities are presented within a Kohn-Sham framework of chemical reactivity for a sample of molecules, including H2 O, H2 CO, and some simple nitrenes (NX) and phosphinidenes (PX), with X=H, Li, F, Cl, OH, SH, N H2, and P H2. Results have been interpreted in terms of chemical bonding in the context of Berlin's theorem, which provides a separation of the molecular space into binding and antibinding regions.

Idioma originalInglés
Número de artículo084104
PublicaciónJournal of Chemical Physics
Volumen123
N.º8
DOI
EstadoPublicada - 22 ago 2005

Áreas temáticas de ASJC Scopus

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

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