Low-lying electronic states and spectroscopic properties of InCl and InCl +

Abstract

Electronic structure and spectroscopic properties of the low-lying electronic states of InCl and InCl + have been studied from the ab initio based relativistic configuration interaction calculations. Spectroscopic constants ( r e, T e, ω e) and potential energy curves of the electronic states of these species within 8 eV have been reported. Effects of the spin–orbit coupling on the electronic spectrum of both the species are explored in detail. The radiative lifetimes for A 3 Π 0 + – X 1 Σ 0 + + , B 3 Π 1 – X 1 Σ 0 + + and C 1 Π 1 – X 1 Σ 0 + + transitions of InCl, and B 2Σ +–X 2Σ + and C 2Π–X 2Σ + of InCl + are computed and compared with the available data. Transition probabilities of the parallel and perpendicular components of both B–X and C 1–X transitions are calculated. The electric dipole moments ( μ e) of InCl and InCl + in their low-lying states are calculated. The computed vertical and adiabatic ionization energies of InCl are also reported.