化学反应散射共振态的实验检测与理论模拟

Experimental Measurement and Theoretical Simulation on the Chemical Reactive Scattering Resonance States

化学反应中的散射共振态(或称反应性共振)控制着化学反应的分支比、产物的态分布及空间分布等。反应性共振的实验检测分为间接法和直接法。从理论上,一是构造反应体系的势能面,从势能面过渡态的结构来研究散射共振态;二是计算态-态反应动力学,尤其是用寿命矩阵来研究散射共振态。本文介绍反应性散射共振态的实验检测及理论模拟方法,并对今后的发展动向作出展望。

The scattering resonance states in chemistry reactions control the ratio of the chemical reactions, state distribution and space distribution of the products, and some other properties of the chemical reactions. Two kinds of methods, ＂indirect＂ methods and ＂direct＂ methods have been used for the experimental measurement on the reactive resonance. There are also two aspects in the theoretical research on the reactive resonance. One is to construct the potential energy surface （PES） of the reaction system and to analyze the scattering resonance state from the structure of the transition state in that PES. The other is to calculate the state-to-state reactive dynamics, especially to investigate the scattering resonance state with the lifetime matrix. The experimental measurements and theoretical simulation methods on the reactive scattering resonance states are introduced and the developing orientation in the future is prospected.