G. Igelmann et H. Stoll, STRUCTURE AND IONIZATION-POTENTIALS OF CLUSTERS CONTAINING HEAVY-ELEMENTS .3. MIXED CLUSTERS OF ALKALI AND GROUP-V ELEMENTS, Molecular physics, 84(4), 1995, pp. 663-678
Mixed clusters M(n)X(m) of alkali (M = Li, Na, K, Rb, Cs) and heavy gr
oup V elements (X = As, Sb) up to n = 2 and m = 4 have been studied by
valence ab initio SCF/CI calculations using energy-adjusted pseudopot
entials. Several structures have been investigated and results are giv
en for bond lengths, atomization energies and vertical ionization pote
ntials of the ground states. The influence of core-valence correlation
is discussed. Comparison with experimental and other theoretical valu
es is made where possible.