物理化学学报 >> 2007, Vol. 23 >> Issue (01): 120-123.doi: 10.3866/PKU.WHXB20070125

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BH4中性分子和离子结构的量子拓扑研究

默丽欣;曾艳丽;张雪英;郑世钧;孟令鹏   

  1. 河北师范大学化学与材料科学学院计算量子化学研究所, 石家庄 050016
  • 收稿日期:2006-06-28 修回日期:2006-08-18 发布日期:2007-01-08
  • 通讯作者: 孟令鹏 E-mail:menglp@mail.hebtu.edu.cn

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   

  1. Institute of Quantum Chemistry, College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang 050016, P. R. China
  • Received:2006-06-28 Revised:2006-08-18 Published:2007-01-08
  • Contact: MENG Ling-Peng E-mail:menglp@mail.hebtu.edu.cn

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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

Abstract: The structures of BH4+, BH4, and BH4− 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 BH4+, BH4, and BH4− are C2v, C2v, and Td, respectively. There are B—H bond, H—H bond and atom-molecular bond in BH4+ and BH4. There are four equivalent B—H bonds in BH4−. In the case of BH4 there is an unpaired electron that occurs near the boron atom.

Key words: Boron hydride, Geometry, Symmetry, Chemical bond, Topological analyses of electronic density