Hardness and softness reactivity kernels within the spin-polarized density-functional theory

Eduardo Chamorro, Frank De Proft, Paul Geerlings

Research output: Contribution to journalArticle

30 Citations (Scopus)

Abstract

Generalized hardness and softness reactivity kernels are defined within a spin-polarized density-functional theory (SP-DFT) conceptual framework. These quantities constitute the basis for the global, local (i.e., r -position dependent), and nonlocal (i.e., r and r′ -position dependents) indices devoted to the treatment of both charge-transfer and spin-polarization processes in such a reactivity framework. The exact relationships between these descriptors within a SP-DFT framework are derived and the implications for chemical reactivity in such context are outlined.

Original languageEnglish
Article number154104
JournalJournal of Chemical Physics
Volume123
Issue number15
DOIs
Publication statusPublished - 15 Oct 2005

ASJC Scopus subject areas

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

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