On bond orders and valences in the Ab initio quantum chemical theory

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Abstract

The concept of bond order and valence indices calculated at the ab initio level is discussed in connection with their close relationship to the nonclassical exchange effects in bonding. An improved definition of bond order and free valence indices is given for the open‐shell SCF (UHF) case, and the generalization of the bond order and valence indices to correlated wave functions is also introduced.

Original languageEnglish
Pages (from-to)73-84
Number of pages12
JournalInternational Journal of Quantum Chemistry
Volume29
Issue number1
DOIs
Publication statusPublished - 1986

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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