Structure and ionization potentials of clusters containing heavy elements

Abstract

As in earlier investigations on group V clusters, homonuclear clusters Xm 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.