Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 123, Issue 15, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.2072907
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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. (c) 2005 American Institute of Physics.
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