A–X transition of SnO +: a theoretical study

Abstract

Relativistic configuration interaction calculations have been carried out to obtain the electronic structure and spectroscopic properties of the low-lying electronic states of SnO +. Potential curves of several Λ–S states have been generated. Spectroscopic constants of the X 2 Π , A 2 Σ + , and B 2 Σ + states are estimated. The spin–orbit coupling is included in two steps. The computed dissociation energies of the ground and first excited states of SnO + are compared with the experimental values. The vertical ionization potentials of the ground-state SnO to the ground and first excited states of SnO + have been calculated. The electric dipole moment functions of the X 2 Π and A 2 Σ + states of SnO + are also calculated. The effect of the spin–orbit interaction on the A 2 Σ +– X 2 Π transition is discussed in detail. The radiative lifetimes of the excited A 2 Σ + and B 2 Σ + states are reported.