摘要
用量子化学密度泛函理论(DFT)对Br原子与H2O分子的反应进行了研究.在B3LYP/6 311G 水平上,优化了反应势能面上各驻点的几何构型,通过频率分析和内禀反应坐标(IRC)计算,对过渡态进行了确认,给出了各反应可能的反应途径.此外,利用经典过渡态理论(CTST)研究了该反应在258.15K～338.15K之间的速率常数变化.
The Reaction of Br+H_2O has been studied by using the Density Function Theory (DFT). The geometries for the reactants, the intermediates, the transition states and the products were completely optimized at the B3LYP/6-311G^(**) levels. All the transition states are verified by the vibration analysis and the internals reaction coordinate calculations. The whole reaction paths are obtained. On the basis of the result of Gaussian 98 output, the rate constants from 258.15 K to 338.15K have been calculated by Conventional Translational State Theory ( CTST ) .
出处
《甘肃教育学院学报（自然科学版）》
2004年第2期45-50,共6页
Journal of Gansu Education College(Natural Science Edition)
