Hardness and softness kernels, and related indices in the spin polarized version of density functional theory

Guerra, D; Contreras R.; Perez, P.; Fuentealba P.

Abstract

In this Letter, the mathematical expressions corresponding to the kernel, local and global spin softness have been derived, and their relationship with other indices have been explored. Introducing various spin kernels, the mathematical framework of the spin polarized version of the chemical reactivity indices have been completed. Furthermore, new linear response functions have been defined and their relationship with the softness hierarchy are exposed. Finally, the importance of some of these indices has been illustrated for the reactivity pattern of open shell molecules. © 2005 Elsevier B.V. All rights reserved.

Más información

Título según WOS: Hardness and softness kernels, and related indices in the spin polarized version of density functional theory
Título según SCOPUS: Hardness and softness kernels, and related indices in the spin polarized version of density functional theory
Título de la Revista: CHEMICAL PHYSICS LETTERS
Volumen: 419
Número: 01-mar
Editorial: Elsevier
Fecha de publicación: 2006
Página de inicio: 37
Página final: 43
Idioma: English
URL: http://linkinghub.elsevier.com/retrieve/pii/S0009261405017574
DOI:

10.1016/j.cplett.2005.11.039

Notas: ISI, SCOPUS