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2007•Journal of Theoretical and Computational ChemistryRequires access

AN INTERESTING RELATIONSHIP BETWEEN INTERELECTRONIC DISTANCE AND THE CORRESPONDING COULOMB INTEGRAL

Joshua W. Hollett, Raymond A. Poirier

Open publisher page 4 citations

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, Jab, 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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What this paper is about

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, Jab, 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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Available 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, Jab, 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.

Key concepts: Electron, Delocalized electron, Core electron, Coulomb, Physics, Singlet state, Atomic physics, Open shell

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