Theoretical study of the low-lying electronic states of the BaK molecule Original Research Article

Results of a theoretical study of the electronic structure of all the molecular states of the not yet investigated BaK molecule dissociating into the six lowest limits are reported. The method used involves non-empirical pseudopotentials and core-polarization potentials for both atoms, a Configuration Interaction calculation for the three outer electrons by the CIPSI algorithm and spin-orbit effects are treated through the CIPSO algorithm. Spectroscopic constants have been calculated for 2s+1Λ and Ω bound states as well as dipolar moment functions and oscillator strengths for transitions betwee the (2)2Π state and the four lowest ones X2Σ+, (1)2Π, (2)2Σ+ and (1)2Δ.