Cluster properties: AB initio theoretical studies of alkali and alkaline-earth clusters

The results of ab initio molecular-orbital calculations for Li, Be, Mg, and Ca clusters are presented. The wavefunctions are analyzed to explain trends in cluster properties with respect to cluster size, and two important general features are identified. For the alkaline earths, s → p hybridization is closely correlated to cluster stability. The coordination of an atom is also shown to be important for the equilibrium bond distance and for initial-state core-level binding-energy shifts. © 1985.