MRDCI studies on the electronic states of InBr and InBr +

Abstract

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 C 1Π state of the indium halide molecules is discussed. The radiative lifetimes of the spin-forbidden transitions, A 3 Π 0 + – X 1 Σ 0 + + and B 3 Π 1 – X 1 Σ 0 + + of InBr, and spin allowed transitions, B 2Σ +–X 2Σ + and C 2Π–X 2Σ + of InBr + are calculated. Transition probabilities of the parallel and perpendicular components of B 2 Σ 1 / 2 + – X 2 Σ 1 / 2 + and B 2 Σ 1 / 2 + – A 2 2 Π 1 / 2 of the ion are computed. Ionization energies of InBr as well as electric dipole moments of both neutral and ionic species are reported.