Statistical electron correlation — coefficients and — holes in molecules |
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Authors: | Jiahu Wang Vedene H Smith Jr |
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Institution: | (1) Department of Chemistry, Queen's University, K7L 3N6 Kingston, Ontario, Canada |
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Abstract: | Summary Electron correlation in the H2, LiH and BH molecules has been analyzed in terms of the statistical correlation coefficients introduced by Kutzelnigg, Del Re, and Berthier. Angular, radial (in-out), longitudinal (left-right) and transverse correlation coefficients have been evaluated from both self-consistent-field (SCF) and configuration interaction (CI) wave functions. It has been found that these coefficients reflect fairly well the correlation behavior in the molecular system. The lack of spherical symmetry in molecular densities adds new features to these correlation coefficients and this information can be useful for the study of electronic structure in molecules. The correlation hole function, Fermi and Coulomb holes in these systems have also been calculated and discussed.Dedicated to Professor Werner Kutzelnigg on the occasion of his sixtieth birthday |
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Keywords: | Electron correlation H2 LiH BH Statistical correlation coefficients |
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