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

D. Guerra, R. Contreras, P. Pérez, P. Fuentealba

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)37-43
Number of pages7
JournalChemical Physics Letters
Volume419
Issue number1-3
DOIs
Publication statusPublished - 15 Feb 2006

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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