Coulomb repulsion

The potential energy component corresponding to the electrostatic interaction between each pair of charged particles:

$V = 1 4 π ε 0 ∑ i ∑ j < i e i e j Δ r i j$

where $ε 0$ is the permittivity of a vacuum, $Δ r i j$ is the distance between the two particles, and $e i$ and $e j$ are the charges on particles $i$ and $j$ . In molecular orbital theory, the electrostatic repulsion between the two electrons occupying the orbitals $Ψ i$ and $Ψ j$ . In the Hartree–Fock method, the mean Coulomb repulsion is determined by the value of the Coulomb integral

$J i j = ∫ ∫ Ψ i * r 1 Ψ i r 1 e 2 r 1 2 Ψ j * r 2 Ψ j r 2 ⁢ d r 1 ⁢ d r 2 = i j | i j$

See also: exchange repulsion

Source:

PAC, 1999, 71, 1919 (Glossary of terms used in theoretical organic chemistry) on page 1932

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IUPAC. Compendium of Chemical Terminology, 2nd ed. (the "Gold Book"). Compiled by A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997). XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic, J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8. https://doi.org/10.1351/goldbook.

Last update: 2014-02-24; version: 2.3.3.

DOI of this term: https://doi.org/10.1351/goldbook.CT07013.

Original PDF version: http://www.iupac.org/goldbook/CT07013.pdf. The PDF version is out of date and is provided for reference purposes only. For some entries, the PDF version may be unavailable.

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