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| 磷团簇的理论化学研究 | |
| 引用本文： | 姚海波,刘春辉,韩培林.磷团簇的理论化学研究[J].许昌学院学报,2007,26(5):105-109. |
| 作者姓名： | 姚海波 刘春辉 韩培林 |
| 作者单位： | 1. 滨州学院,化学与化工系,山东,滨州,256600;郑州大学,化学系,河南,郑州,450052 2. 郑州大学,化学系,河南,郑州,450052 3. 内蒙古大学,化学化工学院,内蒙古,呼和浩特,010021 |
| 摘 要： | 使用理论计算方法对P6团簇及其离子的同分异构体和Pn(n=2-10)系列团簇进行了研究.通过对分子构型进行几何优化、振动频率分析和结合能的计算,讨论了P6团簇得失电子前后构型和能量的变化,结果表明由正四面体P4派生出的结构在能量方面具有优势,而且离域分子轨道对这类团簇的稳定性起重要作用. |
| 关 键 词： | 磷团簇 理论研究 |
| 文章编号： | 1671-9824（2007）05-0105-05 |
| 收稿时间： | 2007-05-24 |
| 修稿时间： | 2007年5月24日 |
The Oretical Studies on The Phosphorus Clusters |
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| YAO Hai-bo,LIU Chun-hui,HAN Pei-lin.The Oretical Studies on The Phosphorus Clusters[J].Journal of Xuchang University,2007,26(5):105-109. | |
| Authors: | YAO Hai-bo LIU Chun-hui HAN Pei-lin |
| Institution: | 1. Department of Chemistry and Chemical Engineering, Binzhou University, Binzhou 256600, China; 2. Department of Chemistry, Zhengzhou University, Zhengzhou 450052, China ; 3. College of Chemistry and Chemical Engineering , Inner Mongolia University, Huhhot 010021, China |
| Abstract: | This article studies the isomers of P6,P 6,P-6 and the Pn(n=2-10) clusters through the theoretical calculation.The geometry optimization,vibration frequency and bonding energy are all involved in order to search the stable structures.The changes of configuration and energy are analyzed in P6,P 6 and P-6 clusters.It indicates the structures that are derived from the P4 tetrahedron cluster are dominated in energy;the delocalized orbitals also play important roles in bonding characters. |
| Keywords: | Pn |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ | |