h2bbrf→hbr2bf反应的准经典轨线分析

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1、山东师范大学硕士学位论文目录摘要................................................................................................................................IAbstract........................................................................................................................III第一章综述...............

2、.............................................................................................11.1分子反应动力学简介...................................................................................11.2立体反应动力学简介...................................................................................2第二章动力学计算原理

3、............................................................................................52.1准经典轨线(QCT)方法................................................................................52.1.1基本思想.............................................................................................52.1.

4、2Hamilton方程....................................................................................52.2势能面...........................................................................................................92.2.1势能面的意义...........................................................................

5、..........92.2.2势能面的获取...................................................................................102.2.3势能面的描述...................................................................................102.3矢量相关的基本理论.................................................................................

6、122.3.1定向和取向的简单描述...................................................................122.3.2产物转动角动量分布的经典描述...................................................122.3.3k-k¢-j¢矢量相关的准经典描述.......................................................152.3.4k-k¢-j¢矢量相关的量子力学描述....................................

7、...............17第三章H+BrF→HBr+F反应立体动力理论研究..................................................193.1引言............................................................................................................193.2QCT计算........