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

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(2)2S(2)2P(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 (2)Sigma and 4 (2)Pi states are dissociative although they are in our work attractive with potential wells of some hundreds of cm(-1). (C) 2003 Elsevier B.V. All rights reserved.