PREDICTIONS OF GROUND-STATES OF LIGA AND NAGA

The ground and very low-lying excited states of LiGa and NaGa have bee n studied using high level ab initio techniques. At the QCISD(T)/6-311 + G(2df) level of theory, the (1) Sigma(+) state was found to be the most stable for both molecules. The equilibrium bond lengths and disso ciation energies were found to be: R(Li-Ga) = 2.865 Angstrom and D-0(L iGa) = 22.3 kcal/mol and R(Na-Ga) = 3.174 Angstrom and D-0(NaGa) = 17. 1 kcal/mol. Trends within the ground electronic states of LiB, NaB, Li Al, NaAl, LiGa and NaGa are discussed and predictions for related AlkM (Alk = Li-Cs and M = B-Tl) species are made.