Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Quasi-classical Trajectory Calculation of the Chemical Reactions Ba+C6H5Br, m-C6H4CH3Br

  • Xia, Wenwen (Institute of Computational Physics, Department of Physics, Dalian Maritime University) ;
  • Liu, Yonglu (Department of Military Ocean, Dalian Naval Academy) ;
  • Zhong, Haiyang (Institute of Computational Physics, Department of Physics, Dalian Maritime University) ;
  • Yao, Li (Institute of Computational Physics, Department of Physics, Dalian Maritime University)
  • Received : 2011.10.04
  • Accepted : 2011.12.16
  • Published : 2012.02.20
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Abstract

In this paper, the reactive dynamics properties of the reactions Ba + $C_6H_5Br$ and Ba + m-$C_6H_4CH_3Br$ were studied by means of the quasi-classical trajectory method based on the London-Eyring-Polanyi-Sato potential energy surfaces. The vibrational distributions, reaction cross sections, rotational alignments of the products BaBr all were obtained. The peak values of the vibrational distributions are located at $\nu$ = 0 for the reactions Ba + $C_6H_5Br$ and Ba + m-$C_6H_4CH_3Br$ when the collision energies are 1.09 and 1.10 eV, respectively. The reaction cross sections increase with the increasing collision energy, which changes from 0.6 to 1.5 eV. The product rotational alignments deviate from -0.5 and firstly increase and then decrease while the collision energy is increasing, just like that of Heavy+Light-Light system.

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References

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