| BH2+与H2O反应机理的量子拓扑研究 |
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| 引用本文： | 默丽欣,曾艳丽,郑世钧,孟令鹏.BH2+与H2O反应机理的量子拓扑研究[J].物理化学学报,2006,22(6):706-711. |
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| 作者姓名： | 默丽欣 曾艳丽 郑世钧 孟令鹏 |
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| 作者单位： | Institute of Computational Quantum Chemistry, Hebei Normal University, Shijiazhuang 050016, P. R. China |
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| 基金项目： | 国家自然科学基金;河北省自然科学基金 |
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| 摘 要： | 采用密度泛函方法B3LYP/6-311+G(d, p)和耦合簇方法CCSD/6-311+G(d, p)研究了BH2+与H2O的气相离子-分子反应机理. 优化得到了反应途径中各驻点的几何构型, 并采用内禀反应坐标法进行追踪. 从量子拓扑学的角度, 讨论了在反应过程中各化学键的变化. 反应(I)经历了一个四元环过渡态, 找到了这个反应的能量过渡态和两个结构过渡态.
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| 关 键 词： | 硼氢正离子 离子-分子反应 结构过渡态 能量过渡态 电子密度拓扑分析 |
| 收稿时间： | 2005-12-26 |
| 修稿时间： | 2005-12-262006-02-22 |
Topological Study on the Reaction Mechanism of BH2+ with H2O Reaction |
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| MO,Li-Xin,ZENG,Yan-Li,ZHENG,Shi-Jun,MENG,Ling-Peng.Topological Study on the Reaction Mechanism of BH2+ with H2O Reaction[J].Acta Physico-Chimica Sinica,2006,22(6):706-711. |
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| Authors: | MO Li-Xin ZENG Yan-Li ZHENG Shi-Jun MENG Ling-Peng |
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| Institution: | Institute of Computational Quantum Chemistry, Hebei Normal University, Shijiazhuang 050016, P. R. China |
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| Abstract: | The mechanism for the gas phase ion-molecule reaction of BH 2 with H2O has been investigated by using the B3LYP/6-311 G(d, p) and CCSD/6-311 G(d, p) methods. The geometries of reactants, intermediates, transition states, and products are optimized, and the topological properties of electron density of the chemical bonds are analysed. A ring-type and a T-type structure transition states as well as an energy transition state are found in the reaction (I). |
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| Keywords: | Borohydride cation Ion-molecule reaction Structure transition states Energy transition states Topological analysis of electronic density |
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