Theoretical studies on silathione and its unimolecular reactions

The unimolecular reactions of silathione:(a)dehydrogenation,(b)trans-isomerization,(c)cis-isomerization,are investigated by ab initio MO calculations using RHF/4-31G basis set.Thegeometries and energies of the reactant,transition states and products have been determined on thesinglet potential energy surface of the ground state.The reaction ergodography along the intrinsicreaction coordinate(IRC)for the three reactions has also been performed.