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

项目名称： 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

项目编号： No.11204392

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 物理学I

项目作者： 魏强

作者单位： 重庆理工大学

项目金额： 25万元

中文摘要： 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。

中文关键词： 立体动力学；振动激发；取向；反应物；

英文摘要： 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

英文关键词： stereodynamics；vibrational excitation；alignment；reactant；