Abstract
Adiabatic potential energy, spectroscopic constants, dipole moments, and vibrational levels of the lowest electronic states of the alkali dimer LiNa molecule dissociating into Na (3s, 3p, 4s, 3d, and 4p) + Li (2s, 2p, 3s, and 3p) in I-1,I-3 pound, I-1,I-3 , and (1,3)Delta symmetries are presented. Adiabatic results are also reported for I-2 pound, I-2 , and (2)Delta electronic states of the molecular ion LiNa+ dissociating into Li (2s, 2p, 3s, and 3p) + Na+ and Li+ + Na(3s, 3p, 4s, 3d, and 4p). We use 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 is obtained for some lowest states of the LiNa and LiNa+ molecules for spectroscopic constants with the available theoretical works. The existence of numerous avoided crossings between electronic states of I-2 pound and I-2 symmetries is related to the charge transfer process between the two ionic systems Li+Na and LiNa+.