摘要
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.
出处
《山东大学学报(自然科学版)》
CSCD
1993年第1期84-92,共9页
Journal of Shandong University(Natural Science Edition)
基金
国家自然科学基金
关键词
变分过渡态
锂
氟化氢
氯化氢
variational transition state theory
state-selected reaction
vibration modes
rate constants