Charge, bond order and valence in the AB initio SCF theory

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Abstract

An operator of atomic charge is introduced, the expectation values of which are Mulliken's gross atomic populations on the individual atoms. Suitable definitions of the bond order (multiplicity) index and of the valence number of an atom in a molecule are also proposed for the SCF LCAO MO method. (The results apply also in the extended Hückel method.).

Original languageEnglish
Pages (from-to)270-274
Number of pages5
JournalChemical Physics Letters
Volume97
Issue number3
DOIs
Publication statusPublished - May 20 1983

ASJC Scopus subject areas

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

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