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

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dc.contributor.authorGuerra, D.
dc.contributor.authorContreras, R.
dc.contributor.authorPerez, P.
dc.contributor.authorFuentealba, P.
dc.date.accessioned2021-07-06T18:40:44Z
dc.date.available2021-07-06T18:40:44Z
dc.date.issued2006-02
dc.descriptionIndexación: Scopus.es
dc.description.abstractIn 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.es
dc.description.urihttps://www.sciencedirect.com/science/article/pii/S0009261405017574?via%3Dihub
dc.identifier.citationChemical Physics Letters, Volume 419, Issue 1-3, Pages 37 - 43, 15 February 2006es
dc.identifier.doiDOI: 10.1016/j.cplett.2005.11.039
dc.identifier.issn0009-2614
dc.identifier.urihttp://repositorio.unab.cl/xmlui/handle/ria/19277
dc.language.isoenes
dc.publisherElsevieres
dc.subjectChemical reactionses
dc.subjectLinear algebraes
dc.subjectMoleculeses
dc.subjectProbability density functiones
dc.subjectDensity functional theoryes
dc.subjectKernelses
dc.subjectSpin polarized versiones
dc.titleHardness and softness kernels, and related indices in the spin polarized version of density functional theoryes
dc.typeArtículoes
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