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exchange repulsion

Also contains definition of: exchange integral

The correction to the Coulomb repulsion between two electrons in orbitals Ψ i and Ψ j for the case when the electrons possess parallel spins. It is to be subtracted from the Coulomb repulsion to give the total energy of the electron–electron interaction. In the Hartree–Fock theory the magnitude of the exchange repulsion is given by the exchange integral
K i j = ∫ ∫ Ψ i * r 1 Ψ j * r 1 e 2 r 1 2 Ψ i r 2 Ψ j r 2 ⁢ d r 1 ⁢ d r 2 = i j | j i
For the case of electrons with opposite spins K i j vanishes.
Source:
PAC, 1999, 71, 1919 (Glossary of terms used in theoretical organic chemistry) on page 1938
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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. doi:10.1351/goldbook.
Last update: 2014-02-24; version: 2.3.3.
DOI of this term: doi:10.1351/goldbook.ET07034.
Original PDF version: http://www.iupac.org/goldbook/ET07034.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 The PDF version is out of date and is provided for reference purposes only.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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