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