Hardness and softness reactivity kernels within the spin-polarized density-functional theory

摘要

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.