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Brueckner orbital

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Pairwise And Many-Body Contributions To Interaction Potentials In He(N) Clusters, Carol A. Parish, Clifford E. Dykstra Jan 1993

Pairwise And Many-Body Contributions To Interaction Potentials In He(N) Clusters, Carol A. Parish, Clifford E. Dykstra

Chemistry Faculty Publications

High level ab initio calculations have been carried out to assess the pairwise additivity of potentials in the attractive or well regions of the potential surfaces of clusters of helium atoms. A large basis set was employed and calculations were done at the Brueckner orbital coupled cluster level. Differences between calculated potentials for several interacting atoms and the corresponding summed pair potentials reveal the three‚Äźbody and certain higher order contributions to the interaction strengths. Attraction between rare gas atoms develops from dispersion, and so helium clusters provide the most workable systems for analyzing nonadditivity of dispersion. The results indicate ...