Abstract
Mixed clusters M n X m of alkali (M = Li, Na, K, Rb, Cs) and heavy group 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 pseudopotentials. Several structures have been investigated and results are given for bond lengths, atomization energies and vertical ionization potentials of the ground states. The influence of core-valence correlation is discussed. Comparison with experimental and other theoretical values is made where possible.
Notes
This paper is dedicated to Professor Dr H. Preuss on the occasion of his retirement.