Volume 34 Issue 2
Apr.  2021
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Hui Yang, Wen-bin Fan, Jun-hua Fang, Jianing Song, Yongle Li. Rate Coefficients of Roaming Reaction H+MgH Using Ring Polymer Molecular Dynamics[J]. Chinese Journal of Chemical Physics , 2021, 34(2): 149-156. doi: 10.1063/1674-0068/cjcp2007121
Citation: Hui Yang, Wen-bin Fan, Jun-hua Fang, Jianing Song, Yongle Li. Rate Coefficients of Roaming Reaction H+MgH Using Ring Polymer Molecular Dynamics[J]. Chinese Journal of Chemical Physics , 2021, 34(2): 149-156. doi: 10.1063/1674-0068/cjcp2007121

Rate Coefficients of Roaming Reaction H+MgH Using Ring Polymer Molecular Dynamics

doi: 10.1063/1674-0068/cjcp2007121
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  • Corresponding author: Jianing Song, E-mail: js888@shu.edu.cn; Yongle Li, E-mail: yongleli@shu.edu.cn
  • Received Date: 2020-07-13
  • Accepted Date: 2020-07-27
  • Available Online: 2020-07-31
  • Publish Date: 2021-04-27
  • The ring-polymer molecular dynamics (RPMD) was used to calculate the thermal rate coefficients of the multi-channel roaming reaction H+MgH→Mg+H2. Two reaction channels, tight and roaming, are explicitly considered. This is a pioneering attempt of exerting RPMD method to multi-channel reactions. With the help of a newly developed optimization-interpolation protocol for preparing the initial structures and adaptive protocol for choosing the force constants, we have successfully obtained the thermal rate coefficients. The results are consistent with those from other theoretical methods, such as variational transition state theory and quantum dynamics. Especially, RPMD results exhibit negative temperature dependence, which is similar to the results from variational transition state theory but different from the ones from ground state quantum dynamics calculations.

     

  • These authors contributed to this work equally.
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