| NH3(H2O)2中性团簇和负电团簇的结构研究 |
| |
| 引用本文： | 胡维军,王全军,周鹏,赵飞,杨华,单联磊. NH3(H2O)2中性团簇和负电团簇的结构研究[J]. 西华大学学报(自然科学版), 2007, 26(2): 70-72 |
| |
| 作者姓名： | 胡维军 王全军 周鹏 赵飞 杨华 单联磊 |
| |
| 作者单位： | 山东师范大学物理与电子科学学院,山东,济南,250014;山东师范大学物理与电子科学学院,山东,济南,250014;山东师范大学物理与电子科学学院,山东,济南,250014;山东师范大学物理与电子科学学院,山东,济南,250014;山东师范大学物理与电子科学学院,山东,济南,250014;山东师范大学物理与电子科学学院,山东,济南,250014 |
| |
| 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。
|
| 关 键 词： | 中性团簇 负电团簇 HF方法 B3LYP方法 稳定构型 |
| 文章编号： | 1673-159X（2007）02-0070-03 |
| 修稿时间： | 2006-12-11 |
Study on the Structures of Neutral and Anionic Clusters |
| |
| HU Wei-jun. Study on the Structures of Neutral and Anionic Clusters[J]. Journal of Xihua University(Natural Science Edition), 2007, 26(2): 70-72 |
| |
| Authors: | HU Wei-jun |
| |
| Abstract: | 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. |
| |
| Keywords: | neutral cluster anionic cluster HF theory B3-LYP theory stable equilibrium conformation |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
|
