Structure and ionization potentials of clusters containing heavy elements

Abstract

As in earlier investigations on group V clusters, homonuclear clusters X_m of heavy group VI atoms (X = Se, Te) up to m = 6 have been studied with valence ab initio self consistent field/configuration integration calculations using energy-adjusted pseudopotentials. Several structures have been investigated and results are given for bond lengths (R _e), atomization energies (D _e) and vertical ionization potentials of the ground states. Comparison with experimental and other theoretical values is made where possible, and differences from the corresponding group V clusters are discussed.