A variation-perturbation method for atomic and molecular interactions. I. Theory
- 1 September 1985
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 83 (5) , 2316-2322
- https://doi.org/10.1063/1.449851
Abstract
We have developed a variation-perturbation procedure for calculating intermolecular forces. It is based on the valence bond method of constructing wave functions and involves a number of interlocking techniques and approximations that are justified by the small size of the interaction potential relative to the total energy. In this article we give an outline of the theory of our technique. We have used this procedure to determine the potential between a Ne atom and a rigid HF molecule. The results of this calculation are given in the next article.Keywords
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