The electronic structure of sulphur compounds
- 1 December 1969
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 17 (6) , 609-615
- https://doi.org/10.1080/00268976900101481
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.Keywords
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