【摘要】 对于一系列配位化合物ＣＨ２ＬｉＸ（Ｘ＝Ｆ，Ｃｌ），根据统计热力学和含Ｗｉｇｎｅｒ校正的Ｅｙｒｉｎｇ过渡态理论（ＴＳＴ），计算了热力学函数、平衡常数、速率常数、阿仑尼乌斯指前因子Ａ（１００—１７００Ｋ）。从这些结果来看，不同构型的稳定性是随实验温度变化的。两种构型可能在某一温度共存。这一结果是不同于仅通过电子结构能所作出的推断的。更多还原

【Abstract】 For a serial carbenoid, CH 2LiX, thermodynamics and Eyring transition state theory (TST) with Wigner correction are used to compute their thermodynamic functions, equilibrium constants, rate constants and A factors, from 100K to 1700K. From these results, the stabilities of the isomers vary with temperature, two isomers may coexist at some temperature, which is contrary to the conclusion that made only based on electronic structure energy.更多还原