Electron Pair Concept and an Extension of the Penney-Dirac Bond Order

DOI PDF 4 Citations 39 References
  • Takashi Okada
    Department of Chemistry, Faculty of Engineering Science, Osaka University
  • Takayuki Fueno
    Department of Chemistry, Faculty of Engineering Science, Osaka University

Abstract

<jats:title>Abstract</jats:title> <jats:p>The density functions representing electron pairs are extracted from two-electron density matrices by operating irreducible tensor operators in a two-electron spin space. Properties of these functions are examined, and the generalized Penney-Dirac bond orders are defined between atomic orbitals. Significance of the bond orders in chemical valence problems is discussed.</jats:p>

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