Theoretical study of the lowest electronic states of the LiNa + molecule

Abstract

The potential energy curves and the spectroscopic constants of the molecular ion LiNa + electronic states dissociating into Li(2s, 2p, 3s, 3p, 3d, 4s and 4p)+Na + and Li ++Na(3s, 3p, 4s, 4p, 5s and 4d) are calculated using an ab initio approach involving a non-empirical pseudopotential for the Li (1s 2) and Na (1s 22s 22p 6) cores and core–valence correlation correction. A very good agreement has been obtained for the ground state for the spectroscopic constants with the available theoretical and experimental works. On the other hand for several excited states a clear discrepancy between this study and the model potential work of Magnier et al. [J. Phys. Chem. A 105, 2001] is observed. They found that the 2, 4, 6, 8, 10 2Σ and 4 2Π states are dissociative although they are in our work attractive with potential wells of some hundreds of cm −1.