过渡态理论的碰撞分析

Collision Analysis of Transition_State Theory

本文从量子反应碰撞理论的观点出发,探讨了过渡态理论的量子力学基础。通过在势能面的鞍点处对Hamiltonian作分离近似,可得到通常的Eyring公式,并给出了穿透系数k的具体表达式。

The quantum mechanical foundation of transition-state theory is studied from the viewpoint of reactive collision theory. Conventional Eyring′s formula can be obtained by making the separate approximation for Hamiltonian in the vicinity of the saddle point of potential energy surface and the exact expression for penetration coefficient K is given simultaneously.