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

Journal Article · Sat Oct 15 00:00:00 EDT 2005 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.2072907· OSTI ID:20723162

Chamorro, Eduardo; De Proft, Frank; Geerlings, Paul ^[1]

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1. 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

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
CHARGE-EXCHANGE REACTIONS
DENSITY FUNCTIONAL METHOD
HARDNESS
KERNELS
REACTION KINETICS
REACTIVITY
SPIN ORIENTATION