Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (06): 706-711.doi: 10.3866/PKU.WHXB20060612

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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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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