物理化学学报 >> 2006, Vol. 22 >> Issue (06): 706-711.doi: 10.3866/PKU.WHXB20060612

研究论文 上一篇    下一篇

BH2+与H2O反应机理的量子拓扑研究

默丽欣;曾艳丽;郑世钧;孟令鹏   

  1. 河北师范大学计算量子化学研究所, 石家庄 050016
  • 收稿日期:2005-12-26 修回日期:2006-02-22 发布日期:2006-05-31
  • 通讯作者: 孟令鹏 E-mail:menglp@mail.hebtu.edu.cn

Topological Study on the Reaction Mechanism of BH2+ with H2O Reaction

MO Li-Xin;ZENG Yan-Li;ZHENG Shi-Jun;MENG Ling-Peng   

  1. Institute of Computational Quantum Chemistry, Hebei Normal University, Shijiazhuang 050016, P. R. China
  • Received:2005-12-26 Revised:2006-02-22 Published:2006-05-31
  • 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/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.

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

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).

Key words: Borohydride cation, Ion-molecule reaction, Structure transition states, Energy transition states, Topological analysis of electronic density