Some relationships within the nonlocal (pair-site) chemical reactivity formalism of density functional theory

E. Chamorro, R. Contreras, P. Fuentealba

Research output: Contribution to journalArticlepeer-review

30 Citations (Scopus)

Abstract

Density functional theory (DFT) was used to derive the relationships within the nonlocal chemical reactivity. The equation was generalized by order derivative of electron density with respect to electron number. The local approximation of nonlocal reactivity kernel could be expressed in terms of external potential and chemical potential.

Original languageEnglish
Pages (from-to)10861-10866
Number of pages6
JournalJournal of Chemical Physics
Volume113
Issue number24
DOIs
Publication statusPublished - 1 Dec 2000

ASJC Scopus subject areas

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

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