Electron correlation in atoms and molecules |
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| Affiliation: | Solid State Science Division, Argonne National Laboratory, Argonne, Illinois, U.S.A.;Metals and Alloys, University of Bayreuth, Prof.-Rüdiger-Bormann-Str. 1, 95447, Bayreuth, Germany;Materials Research Centre, Indian Institute of Science, Bangalore-560012, India |
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| Abstract: | Using a modified Rayleigh-Schrödinger perturbation scheme, it is shown that the first order correction to the Hartree-Fock function due to electron correlation effects may be written as Σi>j A(χijφ1...φi−1φi+1...φj−1φj+1...φN−φ1...φN), where the φ's are the Hartree-Fock SCF orbitals, A is the antisymmetrization operator, χij is an antisymmetrized function of two coordinates. It is also shown that each pair function χij may be evaluated by a variational procedure. |
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