Electronic structure and spectra of a new molecular species: SI. A theoretical contribution

Abstract

A high level theoretical approach is used to characterize for the first time a manifold of doublet and quartet Λ+S and Ω states correlating with the first two dissociation channels of an as yet experimentally unknown molecular species, SI, sulfur monoidide. A set of spectroscopic constants is determined, including vibrationally averaged spin–orbit coupling constants, vibrationally averaged dipole moments, and dissociation energies. The transition dipole moment function for the spin-forbidden transition a4Σ−−X2Π, and the associated radiative lifetimes were also evaluated. Two possibilities to detect transitions experimentally and to derive spectroscopic constants are suggested.