Structure and ionization potentials of clusters containing heavy elements

Abstract

In continuation of previous investigations on corresponding group V compounds, mixed clusters M n X m of alkali (M = Li, Na, K, Rb, Cs) and heavy group VI elements (X = Se, Te) up to n = 2 and m = 2 have been studied in valence ab initio SCF/CI calculations using energy-adjusted pseudopotentials. Additionally, NaTe3 has been considered. Several structures have been investigated and results are given for bond lengths, atomization energies and vertical ionization potentials of the ground states. Comparison with experimental and other theoretical values is made where possible.