The electronic structure of sulphur compounds

Abstract

LCAO SCF molecular orbitals and energies of H₂S are computed using a minimal basis set augmented by sulphur 3d orbitals and with optimized 1s _H and 3d orbital exponents. The dissociation energy, the electric dipole moment, the two independent field-gradient components at the sulphur nucleus and some transition energies are calculated and compared with the experimental quantities.