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Correlation with independent particle orbitals
Author(s) -
Esséan Hanno
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560300109
Subject(s) - operator (biology) , wave function , electron , atomic orbital , electronic correlation , basis (linear algebra) , range (aeronautics) , physics , quantum mechanics , function (biology) , correlation function (quantum field theory) , statistical physics , chemistry , mathematics , materials science , biochemistry , geometry , repressor , evolutionary biology , biology , transcription factor , dielectric , composite material , gene
A method is suggested for calculating the correlation energy within an independent particle or SCF approach. It is based on the fact that a correlation factor, depending explicitly on the electron‐electron distances, can be shown to yield an effective potential operator in a Schrödinger equation for the remaining ( SCF ) factor in the wave function. An explicit correlation factor with certain desirable properties is the basis for the discussion. The resulting effective operator is calculated, and an independent‐pair approximation is made to make it more tractable. Finally, it is argued that the essential effects of the operator is simply given by a short range electron‐electron attraction and electron‐nuclear repulsion. A qualitative justification for this is also given.