摘要
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.The geometries and energies of the reactant,transition states and products have been determined on the singlet potential energy surface of the ground state.The reaction ergodography along the intrinsic reaction coordinate(IRC)for the three reactions has also been performed.
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.The geometries and energies of the reactant,transition states and products have been determined on the singlet potential energy surface of the ground state.The reaction ergodography along the intrinsic reaction coordinate(IRC)for the three reactions has also been performed.
基金
This work was supported by the National Natural Science Foundation of China.
