Bond orders and valences in the SCF theory: a comment

Research output: Contribution to journalArticle

177 Citations (Scopus)

Abstract

The calculation of bond order and valence indices for ab initio and semi-empirical wave functions is discussed by emphasizing their relations to the exchange part of the second order density matrix. Comments are also given on a recent work of Gopinathan and Jug, as well as propositions made to avoid ambiguity in the nomenclature.

Original languageEnglish
Pages (from-to)315-322
Number of pages8
JournalTheoretica Chimica Acta
Volume67
Issue number4
DOIs
Publication statusPublished - May 1985

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Terminology
Wave functions
ambiguity
self consistent fields
wave functions
valence

Keywords

  • Bond orders in ab initio theory
  • bond orders in semiempirical theory
  • free valence index
  • valences in ab initio theory
  • valences in semiempirical theory
  • Wiberg index

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Bond orders and valences in the SCF theory : a comment. / Mayer, I.

In: Theoretica Chimica Acta, Vol. 67, No. 4, 05.1985, p. 315-322.

Research output: Contribution to journalArticle

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