F/Cl+CHD3反应中反应物振动激发与取向的立体动力学理论研究

F/Cl＋CHD3 reactions are the model for studing the mechanism of multi-atomic moleucar reaction and vibration mode selection and also act as an important role in atmosphere chemistry. Thoroughly discover the mechanism of these model reactions are the hot and frontier topic in the field of molecular reaction dynamics which is very important for understanding the essence of multi-atomic reation and control the chemical reaction as well as usefull for atmosphere chemistry. The previous research are only focused on the scalar properties but little attention are paied on the vector properties. So the mechnism of these reactions are not clearly and fully understand. Stereodynamics aims at studing the vector properties of chemical reaction, it can provide usefull information of reaction dynamcis, which can not get from the scalar properties.This program will study these model reactions from the stereodynamics viewpoint, deduce the fomular and make program for studing stereodynamics,for example calculate the PDDCSs、 alignment of angular momentum et.al and futhermoer explore the mechnism of these reactions. It is expected that the results of this program provide fully and clearly mechanism of these reactions and explain the dispute between experimnets and theories as well as make signifcant prediction of future experiments.Futhermore,we will establish the fomular system of stereodynamics to study the atom-five atom reactions and provide some scienticfic reference to learn more complex multi-atomic reacions.

F/Cl＋CHD3反应是研究多原子分子反应机理和振动选模的样板反应,同时在大气化学中也扮演着重要角色，深入研究此类样板反应的机理是当前分子反应动力学领域的前沿和热点研究课题，对认识多原子分子反应的本质、控制化学反应以及大气化学的研究具有重要意义。既往的研究侧重于反应中的标量性质而对矢量性质研究较少，对反应机理的认识不清晰。立体动力学主要研究化学反应的矢量性质，可以弥补仅研究标量性质的不足。本项目拟从立体动力学角度出发，通过理论公式推导和编程，深入研究反应前后的反应物与产物的矢量与矢量相关。期望通过本项目的研究全面深刻地揭示反应机理，解释实验和理论上存在的争议，对今后的实验现象进行预测和提供理论指导，建立一套完整的研究原子－五原子反应立体动力学的理论方法，为研究更为复杂的多原子分子反应提供科学依据。

F/Cl＋CHD3反应是大气化学中一类重要的基元反应，是研究多原子分子反应机理和振动选模的样板反应。深入研究此类样板反应的机理是当前分子反应动力学领域的前沿和热点研究课题，对认识多原子分子反应的本质、控制化学反应以及大气化学的研究具有重要意义。研究计划主要涉及三个方面的内容：多原子分子反应立体动力学的公式推导；将理论公式程序化并与已有的研究标量性质的准经典程序结合；研究1-2个具体反应体系的立体动力学性质。在实际执行过程中，我们在前人研究多原子立体动力学计算公式的基础上，推导和总结出了研究多原子反应立体动力学的计算公式，得到了描述反应极化截面、取向和定向等相关物理量并用极化参数的数学表达形式；编程过程中我们采用GB方法来确定产物的终态，并且用较为容易的实现数值计算的几率密度函数来表示产物的极化情况；利用程序我们具体研究了几个三原子以及F+CHD3 → HF+CD3和F+CHD3 → DF+CHD2反应体系的立体动力学的性质，目前已经得到初步的结果，进一步的计算还在进行之中。三原子反应的测试结果已经发表，多原子反应体系的数据计算、整理工作仍在继续，相关结果也将陆续发表。