Ab initio configuration interaction study of the low-lying electronic states of InF

Abstract

Electronic structure and spectroscopic properties of the low-lying electronic states of InF have been determined from the relativistic configuration interaction calculations. Potential energy curves of 18 Λ–S states have been constructed. spectroscopic constants ( r e, T e, ω e) of 10 states are estimated and compared with the experimental and other theoretical values. The effects of d 10(In)-electron correlation on the spectroscopic constants of the ground and a few low-lying Λ–S states of InF have been explored. The spin–orbit coupling has also been included in the calculation. The radiative lifetimes for three important transitions such as 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 + + are computed. The C–X transition is predicted to be the strongest of all. The lifetime of the C 1Π 1 state is about 2.3 ns at the lowest vibrational level. The computed electric dipole moments of X 1 Σ 0 + + , A 3 Π 0 + , B 3Π 1, and C 1Π 1 states of InF are also reported.