Chemical hardness in density functional theory

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116 Scopus citations

Abstract

Variations of the chemical hardness and other global molecular quantities are considered in "pure-state" density functional theory. It is found from symmetry considerations that the hardness is an extremum with respect to symmetry breaking variations about a symmetric configuration of the nuclei. The relation of this result to the principle of maximum hardness is discussed.

Original languageEnglish
Pages (from-to)9337-9339
Number of pages3
JournalJournal of Physical Chemistry
Volume99
Issue number23
DOIs
StatePublished - 1 Jan 1995
Externally publishedYes

ASJC Scopus subject areas

  • General Engineering
  • Physical and Theoretical Chemistry

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