Ab initio study of the lowest-lying electronic states of the LiAs molecule

The lowest-lying electronic states of LiAs are studied by the CASSCF/MRCI/ aV5Z(-PP) ab initio approach. We report full potential energy curves (PECs) as well as the associated spectroscopic constants, and dipole moment functions for the bound states. The transition dipole moment and transition probabilities associated with A3Π–X3Σ− band system are discussed and the radiative lifetimes of various vibrational levels of the A3Π state are also estimated. Spin–orbit effects were also taken into account leading to some distinctive properties in the PEC’s, mainly because of the presence of repulsive state a 5Σ− that also correlates with the first channel. Similarities and differences with the systems, AsH, LiN and LiP are also discussed.