MRDCI studies on the electronic states of InBr and InBr+

Ab initio based relativistic configuration interaction calculations have been performed to study the electronic structure and spectroscopic properties of InBr and InBr+. Potential energy curves of a large number of states of both the species are constructed. The influence of the spin-orbit coupling on their electronic spectra is studied in detail. The heavy atom effect on the nature of the C1Π state of the indium halide molecules is discussed. The radiative lifetimes of the spin-forbidden transitions, A3Π0+-X1Σ0++ and B3Π1-X1Σ0++ of InBr, and spin allowed transitions, B2Σ+-X2Σ+ and C2Π-X2Σ+ of InBr+ are calculated. Transition probabilities of the parallel and perpendicular components of B2Σ1/2+-X2Σ1/2+ and B2Σ1/2+-A22Π1/2 of the ion are computed. Ionization energies of InBr as well as electric dipole moments of both neutral and ionic species are reported.