Absorption and resonance emission spectra of [formula omitted] calculated from ab initio potential energy and transition dipole moment surfaces

Abstract

We report here an analytical fit of the transition dipole moments between X ̃ 1 A 1 and C ̃ 1 B 2 electronic states of SO 2 calculated using a high level ab initio method. The absorption spectrum as well as the resonance emission spectra from several low-lying C ̃ 1 B 2 vibrational levels are calculated using a newly developed ab initio potential energy surface (PES) and the transition dipole functions. The calculated spectra are in semi-quantitative agreement with available experimental data. A strong non-Condon effect is found for the emission spectra.