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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 38, 1979 - Issue 1
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Original Articles

Symmetry-adapted double-perturbation analysis of intramolecular correlation effects in weak intermolecular interactions

The He-He interaction

Krzysztof Szalewicz Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093, Warsaw, Poland
&
Bogumil Jeziorski Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093, Warsaw, Poland
Pages 191-208 | Received 31 Oct 1978, Published online: 23 Aug 2006
 
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Abstract

A general symmetry-adapted double-perturbation procedure for treating intramolecular or intra-atomic correlation in the theory of intermolecular forces is developed. The method was applied to the interaction of two helium atoms. The calculations were made employing the Møller-Plesset partition of atomic hamiltonians and using a large basis set of explicitly correlated gaussian wave functions. At the van der Waals minimum the total intra-atomic correlation contribution to the interaction energy amounts to -2·9 K and is mainly due to the change of the dispersion energy. The total interaction energy is equal to -10·3 K being in agreement with the latest experimental result of Burgmans, Farrar and Lee.

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