The effect of electron correlation in the interaction of atomic hydrogen with Ben clusters 3≤n≤7

The Ben and Ben –H (3≤n≤7) systems have been studied at the SCF and CI levels using nonempirical pseudopotentials for the Be atoms. While the effect of electron correlation is of great importance in correctly describing the cluster properties, the interaction of atomic hydrogen with those clusters can be described quite accurately at the SCF level. From a quantitative viewpoint the distances to the surface and interaction energies are changed by about 0.03–0.05 Å and 6–8 kcal/mol, respectively. Vibrational frequencies for the perpendicular motion to the surface are affected more.