Reaction Dynamics of Ba + CH3Br/HBr → BaBr + CH3/H

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  • Victor Wei-Keh Wu
    State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of SciencesDalian, 116023, P. R . China
  • Ke-Li Han
    State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of SciencesDalian, 116023, P. R . China
  • Guo-Zhong He
    State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of SciencesDalian, 116023, P. R . China

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<jats:title>Abstract</jats:title> <jats:p>QCT calculations for reactions Ba + CH3Br and Ba + HBr on LEPS surfaces within 0.01 ≤ Erel ≤ 3.0 eV by comparison with available experimental data within 0.075 ≤ Erel ≤ 2.31 eV have been done. The reaction dynamics of both chemical reactions have been obtained and their mechanisms have been deduced. The difference of the reaction dynamics via stripping and migration have been graphically described. The H atom of HBr shows enormous contribution of migration in the reaction of Ba+HBr, though the volume of H is comparably much smaller.</jats:p>

収録刊行物

  • Chemistry Letters

    Chemistry Letters 26 (9), 841-842, 1997-09-01

    Oxford University Press (OUP)

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