USE OF PSEUDOPOTENTIALS FOR THE ANALYSIS OF THE NON-ADDITIVITY OF SHORT-RANGE INTER-MOLECULAR INTERACTIONS

The pseudopotential method of Barthelat . is shown to be quite adequate for obtaining short-range intermolecular potentials between closed-shell structures through the study of argon clusters. Not only the all-electron SCF pair interactions for the Ar2 system are well reproduced but the more rigorous test of obtaining the non-additive few-body terms for small Ar clusters (e.g. Ar3 and Ar4) is also met by this approach giving quite good agreement with previous modified effective electorn studies for the same system. © 1979.