Abstract
Ab initio SCF-MO calculations were carried out for HCSSH, CH 3CSSH and HCSSCH 3. Structures and energies of several conformations of these molecules were determined by the gradient geometry refinement at the STO-3G and 3-21G levels. Torsional potentials and some conformationally dependent local geometry trends are discussed. The addition of d-polarization functions on the sulphur atoms to the 3-21G basis set was found to be very important to reproduce adequately the experimental CS and CS bond lengths in HCSSH. Molecular atomic charges, dipole moments and ionization potentials are calculated and compared with available experimental values.
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