Theoretical study of the electronic states and transition dipole moments of the LiK+ molecule (original) (raw)

2005, Journal of Molecular Spectroscopy

The adiabatic potential energy, the spectroscopic constants and the transition dipole moments of the lowest electronic states of the LiK + molecule, dissociating into Li(2s, 2p, 3s, 3p, 3d, 4s, and 4p) + K + and Li + + K(4s, 4p, 5s, 3d, 5p, 4d, and 6s), have been investigated. We have used an ab initio approach involving a non-empirical pseudopotential for the Li (1s 2) and K (1s 2 2s 2 2p 6 3s 2 3p 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 works. The transition dipole moment from X 2 R, 2 2 R, 3 2 R, and 4 2 R states to higher excited states have been determined. Numerous avoided crossing between electronic states of 2 R and 2 P symmetries, have been localised and analysed. Their existences are related to the charge transfer process between the two ionic systems Li + K and LiK + .