Author： Jaszuński Michał Kochanski Elise Siegbahn Per
Publisher： Taylor & Francis Ltd
ISSN： 1362-3028
Source： Molecular Physics, Vol.33, Iss.1, 1977-01, pp. : 139-146
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Abstract
Ab initio SCF-CI calculations are performed on the (H 2 ) 2 dimer, including all singly and doubly-excited configurations with respect to the fundamental SCF configuration. The CI contribution to intermolecular energy is compared to the dispersion energy obtained from a perturbation treatment. Both procedures give a similar qualitative description, the CI values being slightly less attractive than the dispersion energies. The higher excitation contribution might be non-negligible in the CI treatment.
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