Abstract
The potential energy curves and the spectroscopic constants of the electronic states of 2 Σ g,u + , 2Π g,u and 2Δ g,u symmetries of Li 2 + ionic system dissociating into Li (2s, 2p, 3s, 3p, 3d, 4s and 4p) + Li +, have been calculated using an ab initio approach. A non-empirical pseudo potential for the Li (1s 2) core has been involved and a core–core and core–valence correlation have been added. A good agreement has been obtained for the ground and the first excited states with the available theoretical and experimental works. However, a clear disagreement between this study and the model potential work of [S. Magnier, S. Rousseau, A.R. Allouche, G. Hadinger, M. Aubert-Frécon, Chem. Phys. 246 (1999) 57] has been observed for several excited states. They found that the 6–7 2 Σ g + , 3–4, 6 2 Σ u + , 2 2Π g, 4 2Π u and 1 2Δ u states are repulsive, although they are attractive with potential well depths of 10, 100 and 1000 cm −1 in our study.
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