Theoretical investigation of the low lying electronic states of MgGa.

ABSTRACT

In this work, we investigate the low-lying electronic states correlated to the first and the second dissociation channels of MgGa molecule, neglecting and including the spin-orbit coupling effect. High-level ab initio calculations have been performed by using the icMRCI + Q method. Potential energy curves, spectroscopic constants, electron configurations and dipole moments are derived and discussed. Molecular structures of several magnesium-group 13 diatomics have been probed and analyzed. Information associated with transition dipole moments, Franck-Condon factors, vibrational branching ratios and radiative lifetimes between the Ω states are also well characterized. It is anticipated this work will provide some inspiration for further studies on MgGa.