Abstract
The potential energy curves have been calculated for the electronic states of the molecule LiK within the range 3 to 300 a.u., of the internuclear distance R. Using an ab initio method, through a semiempirical spin-orbit pseudo-potential for the Li (1s (2)) and K (1s (2)2s (2)2p (6)3s (2)3p (6)) cores and core valence correlation correction added to the electrostatic Hamiltonian with Gaussian basis sets for both atoms. The core valence effects including core-polarization and core-valence correlation are taken into account by using an l-dependent core-polarization potential. The molecular orbitals have been derived from self-consistent field (SCF) calculation. The spectroscopic constants, dipole moments and vibrational levels of the lowest electronic states of the LiK molecule dissociating into K (4s, 4p, 5s, 3d, and 5p) + Li (2s, 2p, 3s, and 3p) in I-1,I- 3 pound, I-1,I- 3 , and (1, 3)Delta symmetries. Adiabatic results are also reported for I-2 pound, I-2 , and (2)Delta electronic states of the molecular ion LiK+ dissociating into Li (2s, 2p, 3s, and 3p) + K+ and Li+ + K (4s, 4p, 5s, 3d, and 5p). The comparison of the present results with those available in the literature shows a very good agreement in spectroscopic constants of some lowest states of the LiK and LiK+ molecules, especially with the available theoretical works. The existence of numerous avoided crossing between electronic states of I-2 pound and I-2 symmetries is related to the charge transfer process between the two ionic systems Li+K and LiK+.