Structure and ionization potentials of clusters containing heavy elements―Part 3: Mixed clusters of alkali and group Ⅴ elements

摘要

Mixed clusters M_nX_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.