AB initio calculations on electronic states of be 51 and be 57 clusters

Abstract

Ab initio self-consistent field calculations using effective core potentials are reported for electronic states of Be 51 and Be 57 clusters. The systems correspond to the seventh and eighth coordination spheres of a central Be with internuclear separations derived from the lattice constants of the bulk metal. The full D 3h point group symmetry of each cluster was used at both the integrals and the SCF stages of the calculations. Properties calculated include binding energy, electric field gradient, nuclear-electron potential, diamagnetic shielding constant, second moments, quadrupole moment, and Mulliken populations.