NH_3(H_2O)_2中性团簇和负电团簇的结构研究  

Study on the Structures of Neutral and Anionic Clusters

作　　者：胡维军[1] 王全军[1] 周鹏[1] 赵飞[1] 杨华[1] 单联磊[1] 

机构地区：[1]山东师范大学物理与电子科学学院,山东济南250014

出　　处：《西华大学学报（自然科学版）》2007年第2期70-72,共3页Journal of Xihua University:Natural Science Edition

摘　　要：通过经验势得到NH3(H2O)2团簇的十四种初始构型,在HF/6-31+G(d,p)水平上分别对中性团簇和负电团簇进行结构优化,对稳定结构在B3LYP/6-31+G(d,p)水平上继续优化,通过能量比较和频率计算,确定中性团簇稳定构型为环状结构,而负电团簇稳定构型为近似线形结构。Fourteen structures of clusters were found by empirical model.Geometries of the neutral and anionic isomers were refined in,some of the structures were further optimized at B3-LYP level with the 6-31+G(d,p) basis set.By energy orderings and frequency analysis,a cyclic structure was found for the stable equilibrium conformation of neutral cluster while a linear structure was found for the stable equilibrium conformation of anionic cluster.

关 键 词：中性团簇 负电团簇 HF方法 B3LYP方法 稳定构型 

分 类 号：O641.3[理学—物理化学]