Configuration interaction study including the effects of spin–orbit coupling for the electronic states of the LiX molecules (X = C, Si, Ge, Sn)

Abstract

Ab initio multireference configuration interaction calculations including spin–orbit coupling effects have been carried out for four LiX molecules (X = C, Si, Ge and Sn). Potential energy curves of the ground and low-lying excited states have been obtained in each case as well as the corresponding spectroscopic constants. Transition moments have also been computed in order to give estimates of the radiative lifetimes of the excited states for each system. Trends in a variety of quantities such as T e values, spin–orbit splittings, equilibrium bond lengths and vibrational frequencies for this series of molecules are discussed in detail and comparison with the corresponding data reported earlier for the PbLi system is also made.