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

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.

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Indexación: Scopus.

Keywords

Chemical reactions, Linear algebra, Molecules, Probability density function, Density functional theory, Kernels, Spin polarized version

Citation

Chemical Physics Letters, Volume 419, Issue 1-3, Pages 37 - 43, 15 February 2006

DOI

DOI: 10.1016/j.cplett.2005.11.039

URI

http://repositorio.unab.cl/xmlui/handle/ria/19277

Collections

FCE - Artículos de Revista

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