| BH4中性分子和离子结构的量子拓扑研究 |
| |
| 引用本文： | 默丽欣,曾艳丽,张雪英,郑世钧,孟令鹏.BH4中性分子和离子结构的量子拓扑研究[J].物理化学学报,2007,23(1):120-123. |
| |
| 作者姓名： | 默丽欣 曾艳丽 张雪英 郑世钧 孟令鹏 |
| |
| 作者单位： | Institute of Quantum Chemistry, College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang 050016, P. R. China |
| |
| 基金项目： | 国家自然科学基金;河北省自然科学基金 |
| |
| 摘 要： | 采用密度泛函方法B3LYP和耦合簇方法CCSD分别在6-311+G(d,p)水平上对BH4+、BH4和BH4−的构型进行全优化, 并从量子拓扑学的角度对各稳定构型进行电子密度拓扑分析. 研究表明, BH4+、BH4和BH4−分别具有C2v、C2v和Td对称性. BH4+和BH4中都存在B—H键、H—H键和原子-分子键；而BH4−中存在着四个相同的B—H键；BH4中含有未成对电子, 其主要围绕B原子运动.
|
| 关 键 词： | 硼氢化物 几何构型 对称性 化学键 电子密度拓扑分析 |
| 收稿时间： | 2006-06-28 |
| 修稿时间： | 2006-06-28 |
Topological Studies on the Structures of the Neutral and Charged BH4 |
| |
| MO Li-Xin,ZENG Yan-Li,ZHANG Xue-Ying,ZHENG Shi-Jun,MENG Ling-Peng.Topological Studies on the Structures of the Neutral and Charged BH4[J].Acta Physico-Chimica Sinica,2007,23(1):120-123. |
| |
| Authors: | MO Li-Xin ZENG Yan-Li ZHANG Xue-Ying ZHENG Shi-Jun MENG Ling-Peng |
| |
| Affiliation: | Institute of Quantum Chemistry, College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang 050016, P. R. China |
| |
| Abstract: | The structures of BH 4, BH4, and BH-4 were optimized at the level of B3LYP/6-311 G(d,p) and CCSD/6-311 G(d,p). The topological analyses of electronic density for chemical bonds of the neutral and charged BH4 were performed. The calculated results show that the symmetries of BH 4, BH4, and BH-4 are C2v, C2v, and Td respectively. There are B-H bond, H-H bond and atom-molecular bond in BH 4 and BH4. There are four equivalent B-H bonds in BH-4. In the case of BH4 there is an unpaired electron that occurs near the boron atom. |
| |
| Keywords: | Boron hydride Geometry Symmetry Chemical bond Topological analyses of electronic density |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
| 点击此处可从《物理化学学报》浏览原始摘要信息 |
|
点击此处可从《物理化学学报》下载全文 |
|
