Li+HF(v=1,0)、Li+HCl(v=1,0)反应的变分过渡态理论研究

VARIATIONAL TRANSTITION STATE THEORY STUDY OF THE REACTIONS Li+HF(v=1,0)AND Li+HCl(v=1,0)

本文用移植改造的变分过渡态理论,计算了标题中反应经过不同振动激发过渡态时的速度常数,发现给定相同的能量,过渡态的弯曲振动模式的激发比伸缩振动模式激发更有利于反应的进行,本文还分析了反应的动力学瓶颈区性质。

A transplanted and reformed variational transition state theory is used to calculate the reaction rate constants for titled state-selected reactions, which pass some distinctly vibrational excited transition states. It is stated from the results that when the same energy is given, the exciting of transition state's bend mode is more favourable to the reaction than the exciting of stretch one. The kinetic features on the bottleneck of the potential energy surface are also analysed.