HCN+OH─→CN+H_2O反应理论研究  

Theoretical Study of Reaction HCN + OH →CN + H_2O

作　　者：许贤忠[1] 李宗和[1] 刘若庄[1] 

机构地区：[1]北京师范大学化学系,北京100875

出　　处：《物理化学学报》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

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.

关 键 词：氰化氢 羟基 氰基 从头算 氧化 反应速度常数 

分 类 号：O613.71[理学—无机化学]