title: Hardness and softness reactivity kernels within the spin-polarized density-functional theory.
abstract: 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.
authors.affiliation: Departamento de Ciencias Químicas, Facultad de Ecología y Recursos Naturales, Universidad Andrés Bello, Avenida República 275, Santiago, Chile. echamorro@unab.cl
authors.forename: Eduardo
authors.initials: E
authors.lastname: Chamorro
authors.forename: Frank
authors.initials: F
authors.lastname: De Proft
authors.forename: Paul
authors.initials: P
authors.lastname: Geerlings