摘要
The reaction path of the rcaction HCN + OH - CN + H2O was traced with Fukui’s theory of intrinsic reaction coordinate by using ab ini tio MO method (at UMP4/6-31G** level) with gradient technique. On this basis, the dynamics properties along the reaction path was investigated by reaction path Hamiltonian theory. The rate constants of this reaction at different temperatures were calculated by conventional and variational transition state thcory with tunneling correction.The theoretically calculatcd rate constants are in good agreement with experimental results, this shows that the title reaction is an one step,direct reaction.
The reaction path of the rcaction HCN + OH - CN + H2O was traced with Fukui's theory of intrinsic reaction coordinate by using ab ini tio MO method (at UMP4/6-31G** level) with gradient technique. On this basis, the dynamics properties along the reaction path was investigated by reaction path Hamiltonian theory. The rate constants of this reaction at different temperatures were calculated by conventional and variational transition state thcory with tunneling correction.The theoretically calculatcd rate constants are in good agreement with experimental results, this shows that the title reaction is an one step,direct reaction.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1997年第9期769-772,共4页
Acta Physico-Chimica Sinica
基金
国家自然科学基金
教委博士点基金
