Spectroscopic constants and transition properties of the SnH molecule: An all-electron MRCI calculation

Abstract A comprehensive computational study on the electronic states of SnH correlated with lowest 5 atomic limits is carried out using internally contracted multireference configuration interaction method (icMRCI) in combination with all-electron correlation-consistent basis set. The Davidson correction (+Q) and spin-orbit coupling (SOC) are taken into account in the calculations of the potential energy curves and spectroscopic constants of low-lying bound states. What's more, to reveal more detailed information on transition properties of excited states, the transition dipole moments, Franck-Condon factors and the radiative lifetimes of the X22Π3/2-X12Π1/2, a14Σ−1/2-X12Π1/2, a14Σ−1/2-X22Π3/2, a24Σ−3/2-X12Π1/2, a24Σ−3/2-X22Π3/2, A22Δ3/2-X12Π1/2 and A22Δ3/2-X22Π3/2 transitions have been computed. Comparisons with previous experimental and computational work are made, and good agreement is found. Our study is expected to be helpful for understanding the spectroscopy and dynamics for the electronic excited states of SnH molecule.