Low-lying electronic states of Ben clusters (n = 7, 10, 13) and of the Be7H system

Abstract

Self-consistent-field (SCF) calculations have been performed by means of a pseudopotential (PP) technique on medium-size Be n clusters ( n = 7, 10, 13). Correlation effects have been taken into account through multireference double-excitation configuration-interaction (MRD CI) procedure. Particular attention has been paid to the existence of Be clusters with many nearly degenerated states of singlet and triplet spin multiplicity. The SCF ordering of these states is frequently reversed in CI. Planar and non-planar Be clusters show comparable high stabilities caused by a strong sp hybridization. Two sections of the potential energy surface for the interaction of a H atom with the Be 7 (7,0) cluster have been determined. Two regions of low energy found in this energy surface: one inside and the second outside the cluster border, are separated by an energy barrier. The CI results, indicating the directly overhead position as the absolute minimum of the surface, are in qualitative agreement with previous SCF studies on similar systems. The modifications of the cluster geometry (shrinkage or relaxation) caused by the interaction with the H atom in the directly overhead position are found to be very small.