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

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Miniatura
Fecha
2006-02
Profesor/a Guía
Facultad/escuela
Idioma
en
Título de la revista
ISSN de la revista
Título del volumen
Editor
Elsevier
Nombre de Curso
Licencia CC
Licencia CC
Resumen
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.
Notas
Indexación: Scopus.
Palabras clave
Chemical reactions, Linear algebra, Molecules, Probability density function, Density functional theory, Kernels, Spin polarized version
Citación
Chemical Physics Letters, Volume 419, Issue 1-3, Pages 37 - 43, 15 February 2006
DOI
DOI: 10.1016/j.cplett.2005.11.039
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