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

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

Resultado de la investigación: Article

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 originalEnglish
Número de artículo084104
PublicaciónJournal of Chemical Physics
Volumen123
N.º8
DOI
EstadoPublished - 22 ago 2005

Huella dactilar

Density functional theory
density functional theory
Chemical reactivity
Spin polarization
Carbon Monoxide
Discrete Fourier transforms
nuclear spin
Charge transfer
reactivity
theorems
charge transfer
Molecules
nuclei
Electrons
polarization
electronics
molecules
electrons

ASJC Scopus subject areas

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

Citar esto

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Generalized nuclear Fukui functions in the framework of spin-polarized density-functional theory. / Chamorro, E.; De Proft, F.; Geerlings, P.

En: Journal of Chemical Physics, Vol. 123, N.º 8, 084104, 22.08.2005.

Resultado de la investigación: Article

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AU - De Proft, F.

AU - Geerlings, P.

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