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AN INTERESTING RELATIONSHIP BETWEEN INTERELECTRONIC DISTANCE AND THE CORRESPONDING COULOMB INTEGRAL

JOSHUA W. HOLLETT

Department of Chemistry, Memorial University of Newfoundland, St. John's, NL A1B 3X7, Canada

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RAYMOND A. POIRIER

Department of Chemistry, Memorial Univeristy of Newfoundland, St. John's, NL A1B 3X7, Canada

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https://doi.org/10.1142/S0219633607002782Cited by:4 (Source: Crossref)

Abstract

A simple expression for the distance between two electrons, (δr₁₂)_ab, has been defined from one-electron expectation values. This value is calculated for triplet and singlet systems of two electrons, and closed-shell molecules of up to 58 electrons. When (δr₁₂)_ab is compared to the corresponding coulomb integral, J_ab, an interesting relationship is observed. The relationship is followed extremely closely by all pairs of electrons, except for some deviations involving delocalized core–core electron pairs.

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