Higher order derivatives for nuclear indexes in the framework of density functional theory

E. Chamorro, P. Fuentealba, R. Contreras

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)

Abstract

An attempt was made to search for general relationships between higher order derivatives of a nuclear Fukui function with respect to the electron number at a constant external potential. These relationships were derived for the four Legendre transformed ensembles of DFT. The resulting relationships can be useful expressions to build up a more complete reactivity picture based on global, local, and nonlocal electronic and nuclear indexes.

Original languageEnglish
Pages (from-to)6822-6826
Number of pages5
JournalJournal of Chemical Physics
Volume115
Issue number15
DOIs
Publication statusPublished - 15 Oct 2001

ASJC Scopus subject areas

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

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