Philicity indices within the spin-polarized density-functional theory framework

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

Resultado de la investigación: Contribución a una revistaArtículo

32 Citas (Scopus)

Resumen

The electrophilicity index is analyzed within the framework of spin-polarized density-functional theory. In this context, constrained philicities, ωN ≡ (μN) 2 (2 ηNN), are introduced in order to define the capability of a system to acquire or donate electrons in a process at constant spin number. The spin-philicity/spin-donicity indices, ωS± ≡ (μS±) 2 (2 ηSS), are examined and rationalized here as the philicity of a given system to change its spin-polarization state, as being defined through the spin potential μS and spin hardness ηSS for a process at constant number of electrons. The local extension of these indices has been also outlined and numerical results have been discussed on the analysis of the electrophilic nature of some simple carbene systems both in the singlet and triplet states.

Idioma originalInglés
Número de artículo044105
PublicaciónJournal of Chemical Physics
Volumen124
N.º4
DOI
EstadoPublicada - 6 feb 2006

Áreas temáticas de ASJC Scopus

  • Óptica y física atómica y molecular

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