Theoretical Investigation of the Electronic Properties of the Dication BeRb2+

The electronic properties of the dication BeRb2+ have been studied using an ab initio approach based on the use of non-empirical pseudopotentials and parameterized l dependent polarization potentials. The potential energy curves and their spectroscopic constants for the ground and the low lying electronic states of (2)Sigma(+) symmetry have been determined. Results show that the 1-2(2)Sigma(+) and 4-5(2)Sigma(+) states are repulsive, while the 3(2)Sigma(+) and 6-9(2)Sigma(+) are metastable states. Some avoided crossings between the (2)Sigma(+) states have been localized and analysed. Furthermore, the transition dipole moments from the ground state to the higher states of (2)Sigma(+) and (2)Pi symmetries have been computed.