The electronic structure of sulphur compounds

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.

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