{"term":{"id":"07034","doi":"10.1351\/goldbook.ET07034","code":"ET07034","status":"current","longtitle":"IUPAC Gold Book - exchange repulsion","title":"exchange repulsion","contains":"exchange integral","version":"2.3.3","lastupdated":"2014-02-24","definitions":[{"id":"1","text":"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 Kij = ∫∫ Ψi*(r1).Ψj*(r1).(e^2\/r12).Ψi*(r2).Ψj(r2).dr1.dr2 = < ij|ij > vanishes.","links":[{"title":"Coulomb repulsion","type":"goldify","url":"https:\/\/goldbook.iupac.org\/terms\/view\/CT07013"},{"title":"Hartree","type":"goldify","url":"https:\/\/goldbook.iupac.org\/terms\/view\/H02747"}],"math":[{"alttext":"Ψ i","latex":"\\Psi _{i}"},{"alttext":"Ψ j","latex":"\\Psi _{j}"},{"meaning":"Exchange integral (in Hartree-Fock theory)","type":"equation","alttext":"Kij = ∫∫ Ψi*(r1).Ψj*(r1).(e^2\/r12).Ψi*(r2).Ψj(r2).dr1.dr2 = < ij|ij >","latex":"K_{ij}=\\int \\int \\Psi _{i}^{\\text{*}}\\left(\\mathbf{r}_{1}\\right)\\ \\Psi _{j}^{\\text{*}}\\left(\\mathbf{r}_{1}\\right)\\ \\left(\\frac{e^{2}}{r_{12}}\\right)\\ \\Psi _{i}\\left(\\mathbf{r}_{2}\\right)\\ \\Psi _{j}\\left(\\mathbf{r}_{2}\\right) \\ \\mathrm{d}\\mathbf{r}_{1} \\ \\mathrm{d}\\mathbf{r}_{2}=\\lt ij|ji \\gt"},{"meaning":"Exchange integral (in Hartree-Fock theory)","type":"quantity","alttext":"Kij","latex":"K_{ij}"}],"sources":["PAC, 1999, 71, 1919. 'Glossary of terms used in theoretical organic chemistry' on page 1938 (https:\/\/doi.org\/10.1351\/pac199971101919)"]}],"links":{"html":"https:\/\/goldbook.iupac.org\/terms\/view\/ET07034\/html","json":"https:\/\/goldbook.iupac.org\/terms\/view\/ET07034\/json","xml":"https:\/\/goldbook.iupac.org\/terms\/view\/ET07034\/xml","plain":"https:\/\/goldbook.iupac.org\/terms\/view\/ET07034\/plain","pdf":"https:\/\/goldbook.iupac.org\/terms\/view\/ET07034\/pdf"},"citeas":"IUPAC. Compendium of Chemical Terminology, 2nd ed. (the \"Gold Book\"). Compiled by A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997). Online version (2019-) created by S. J. Chalk. ISBN 0-9678550-9-8. https:\/\/doi.org\/10.1351\/goldbook.","license":"Licensed under Creative Commons Attribution-NoDerivatives (CC BY-NC-ND) 4.0 International (https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/)","collection_reuse":"For parties interested in reusing the entire IUPAC Gold Book please contact IUPAC here https:\/\/www.cognitoforms.com\/IUPAC1\/ContactInformationForm","disclaimer":"The International Union of Pure and Applied Chemistry (IUPAC) is continuously reviewing and, where needed, updating terms in the Compendium of Chemical Terminology (the IUPAC Gold Book). Users of these terms are encouraged to include the version of a term with its use and to check regularly for updates to term definitions that you are using.","accessed":"2023-06-09T07:21:38+00:00"}}