Electronic Population Analysis Based on the Electron Pair Concept

DOI PDF 2 Citations 13 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 electronic population in molecular systems is analyzed on the basis of the spin coupling matrix. A proposal is made to define the pair-coupling population which is directly related to the electron pair concept. The theory is applied to the examinations of various types of wave functions used for three-centered two-, three-, and four-electron systems. The results permit clear comparisons of the characteristics of the various wave functions examined.</jats:p>

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