小檗碱与水分子作用的密度泛函理论研究目 录摘要.................................................................................................................................I1 前言.............................................................................................................................12 材料与仪器.................................................................................................................43 方法.............................................................................................................................43.1 基组的选择..............................................................................................................43.2 计算过程..................................................................................................................54 结果.............................................................................................................................64.1 单体的几何构型......................................................................................................64.2 单体的电荷分布......................................................................................................84.3 二聚体的几何结构..................................................................................................94.4 二聚体的电荷分布和转移....................................................................................115 结论...........................................................................................................................126 讨论...........................................................................................................................13参考文献......................................................................................................................15综 述..........................................................................................................................17致 谢.......................................
