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(06): 706-711.
doi:
10.3866/PKU.WHXB20060612
Citation: 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(06): 706-711. doi: 10.3866/PKU.WHXB20060612
Citation: 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(06): 706-711. doi: 10.3866/PKU.WHXB20060612
BH2+与H2O反应机理的量子拓扑研究
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.
English
Topological Study on the Reaction Mechanism of BH2+ with H2O Reaction
Abstract:
The mechanism for the gas phase ion-molecule reaction of BH2+ 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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