Theoretical study of the electronic structure of sulphur dioxide

Abstract

Ab initio SCFMO calculations are described for SO₂ using Slater type orbitals expanded in Gaussian functions. Both a minimal basis, and one expanded by adding 3d orbitals on the sulphur atom, were used. The results of both calculations correlate satisfactorily with the dipole moment, but the photoelectron spectrum and experimental bond angle can only be interpreted by use of the results from the extended basis calculation.