G. Igelmann et al., STRUCTURE AND IONIZATION-POTENTIALS OF CLUSTERS CONTAINING HEAVY-ELEMENTS .4. MIXED CLUSTERS OF ALKALI AND GROUP-VI ELEMENTS, Molecular physics, 84(4), 1995, pp. 679-690
In continuation of previous investigations on corresponding group V co
mpounds, 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 st
ructures have been investigated and results are given for bond lengths
, atomization energies and vertical ionization potentials of the groun
d states. Comparison with experimental and other theoretical values is
made where possible.