THEORETICAL-STUDY OF THE LOW-LYING ELECTRONIC STATES OF THE BAK MOLECULE

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 ele ctrons by the CIPSI algorithm and spin-orbit effects are treated throu gh the CIPSO algorithm. Spectroscopic constants have been calculated f or (2s+1)Lambda and Omega bound states as well as dipolar moment funct ions and oscillator strengths for transitions between the (2)(2) Pi st ate and the four lowest ones X(2) Sigma(+), (1)(2) Pi (2)(2) Sigma(+) and (1)(2) Delta.