CN+HX（X=H、Cl、NH<sub>2</sub>）&#8594;HCN+X反应动力学的理论研究

CN+HX（X=H、Cl、NH₂）→HCN+X反应动力学的理论研究

摘要: 本文在ab initio计算的基础上讨论HX+CN（X=H、Cl、NH₂）反应的动力学行为.结果表明:NH₃+CN在达到过渡态前,由于NH₃对称变化阻碍产生一个势能峰,而H₂、HCl+CN的势能是单调变化的.计算所得的速度常数支持了Smith的实验结果.

Abstract: In this paper, a kinetical study of reactions HX（X=H, Cl, NH₂）+CN is based on ab initio calculation. Before the transition state, there,is a potential peak during reacting of NH₃+CN for NH₃ symmetry changing while the potential change of reactions H₂, HCl+CN is monotone. The calculated rate constant values are in good agreement with the experimental results by Smith.