The electronic structure and dipole moment function of PbO(X ¹Σ⁺)

Valence multiconfiguration self-consistent-field (MC-SCF) calculations of the energy and dipole moment function curves of PbO (X ¹Σ ⁺) have been performed using effective core potentials (ECP) to replace the core electrons in the Hamiltonian. The present results are encouraging considering the small basis set and configuration list. This list is identical to that obtained in previous calculations on CO, and should be adequate for all other Group IV/VI molecules. The agreement of the calculated dipole moment at R_e for PbO with the experimental value for the ground vibrational state is good. The shape of the dipole moment function for a molecule with a heavy atom has been obtained and this shape is seen to be comparable to that for CO.