An ab initio study of the Rubidium clusters

Full text.Accurate calculations based on ab initio quantum mechanical method were carried out for small rubidium clusters Rbn (n=1-5) to determine their electronic and geometric structure. The detailed electronic structures of these clusters are studied. Stabilities from the point of view of binding and fragmentation energies are discussed. The LANL2DZ basis set is used for the optimization of molecular geometries. Geometries were optimized by minimizing the total energy within the KS (Kohn-Sham) formalism using the analytical technique. All computation were done by using Molpro program