Perturbation calculations of rare-gas potentials near the van der Waals minimum
- 1 July 1975
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 30 (1) , 223-236
- https://doi.org/10.1080/00268977500101911
Abstract
A perturbation method used previously to calculate rare-gas potentials for He2 and Ne2 is modified to handle the many contributions to the Coulomb and exchange energy for heavier atoms. The procedure involves a transformation to an equivalent orbital basis and the neglect of all except the largest overlap contributions to the energy. Potentials are obtained for homo- and heteronuclear pairs for the atoms He, Ne and Ar, and the results are compared with the best empirical potentials.Keywords
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