THEORETICAL-STUDY OF THE ELECTRONIC-STRUCTURE OF THE BAH MOLECULE

The electronic structure of BaH is investigated using a 10-electron relativistic pseudopotential on Ba, frozen core configuration interaction (CI) with three active electrons and core-polarization potential. Fine structure is taken into account with a semiempirical spin-orbit operator. The electronic properties of all states dissociating into Ba(6s2,6s(1)5d1,6s(1)6p1) + H(1s) are obtained and generally found in agreement with experiment within 0.03 angstrom for equilibrium distances, 300 cm-1 for transition energies, 30 cm-1 for vibrational frequencies, except for the D 2-SIGMA+ state. The methodology used in this work is discussed in the light of the results presented here.