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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 shu

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

1.
Institute of Computational Quantum Chemistry, Hebei Normal University, Shijiazhuang 050016, P. R. China

Received Date: 26 December 2005
Available Online: 31 May 2006

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).
- Borohydride cation;Ion-molecule reaction;Structure transition states;Energy transition states;Topological analysis of electronic density
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沈阳化工大学材料科学与工程学院沈阳 110142

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

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通讯作者: 陈斌, bchen63@163.com

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