【摘 要】
：
The unimolecular reactions of silathione:(a)dehydrogenation,(b)trans-isomerization,(c)cis-isomerization,are investigated by ab initio MO calculations using RHF
【出 处】
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Chinese Journal of Chemistry
论文部分内容阅读
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.
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. Thesetries 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.
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