Hardness and softness reactivity kernels within the spin-polarized density-functional theory
Journal Article
·
· Journal of Chemical Physics
- Departamento de Ciencias Quimicas, Facultad de Ecologia y Recursos Naturales, Universidad Andres Bello, Avenida Republica 275, Santiago (Chile)
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{sup '}-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.
- OSTI ID:
- 20723162
- Journal Information:
- Journal of Chemical Physics, Vol. 123, Issue 15; Other Information: DOI: 10.1063/1.2072907; (c) 2005 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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