Theoretical Study of the CsLi Molecule Beyond the Born-Oppenheimer Approximation

摘要

The adiabatic and diabatic, potential energy curves, the spectroscopic constants and the transition dipole moments of the lowest electronic states of the CsLi molecule dissociating into Cs (6s, 6p, 5d, 7s, 7p, 6d, 8s) and Li (2s, 2p, 3s) have been performed. We have used an ab initio approach based on non-empirical pseudopotential, parameterized l-dependent polarization potentials and full configuration interaction calculations. Our spectroscopic constants of the ground and the first excited states are in good agreement with the available theoretical works.