ABINITIO CALCULATIONS OF MANY-BODY ENERGY EXPANSION IN LI-N(N)+F- CLUSTERS

The effects of the basis-set size on many-body energy expansion in Li(n)n+F- clusters are investigated and correlated with previously reported values on Li(n)n+Cl- analogs. Coulomb and non-Coulomb energies in Li(n)n+F- at different configurations are also examined. Although at the minimal STO-3G basis V(na)(3, 4) and V(na)(4, 4) nonadditivity terms were the smallest in the D3h configuration, they were the largest at the extended 6-311 + +G basis. V(m, n) terms where m = n greater-than-or-equal-to 3 were found to be playing a small role in the chemistry and physics of Li(n)n+F- clusters compared with V(3, n) terms in Li(n)n+Cl- clusters.