Predictions of ground states of LiGa and NaGa

The ground and very low-lying excited states of LiGa and NaGa have been studied using high level ab initio techniques. At the QCISD(T)/6-311 + G(2df) level of theory, the 1Σ+ state was found to be the most stable for both molecules. The equilibrium bond lengths and dissociation energies were found to be: R(LiGa) = 2.865 Å and D0(LiGa) = 22.3 kcal/mol and R(NaGa) = 3.174 Å and D0(NaGa) = 17.1 kcal/mol. Trends within the ground electronic states of LiB, NaB, LiAl, NaAl, LiGa and NaGa are discussed and predictions for related AlkM (Alk LiCs and MBTl) species are made.