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Rate coefficients of roaming reaction H+MgH using ring polymer molecular dynamics

Yang, Hui and Fan, Wen-bin and Fang, Jun-hua and Song, Jianing and Li, Yongle (2021) Rate coefficients of roaming reaction H+MgH using ring polymer molecular dynamics. Chinese Journal of Chemical Physics, 34 (2). pp. 149-156. ISSN 1674-0068. doi:10.1063/1674-0068/cjcp2007121.

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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.

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Additional Information:© 2021 Chinese Physical Society. Received on July 13, 2020; Accepted on July 27, 2020. This work was supported by the National Natural Science Foundation of China (No.21503130 and No.11674212, and No.21603144). Yongle Li is also supported by the Young Eastern Scholar Program of the Shanghai Municipal Education Commission (QD2016021) and the Shanghai Key Laboratory of High Temperature Superconductors (No.14DZ2260700). Jianing Song is also supported by Shanghai Sailing Program No. 2016YF1408400). Part of the calculations has been done on the supercomputing system, Ziqiang 4000, in the High Performance Computing Center at Shanghai University. And Yongle Li thanks Bin Jiang at University of Science and Technology of China, and An-yang Li at Northwest University for their helpful discussions.
Funding AgencyGrant Number
National Natural Science Foundation of China21503130
National Natural Science Foundation of China11674212
National Natural Science Foundation of China21603144
Shanghai Municipal Education CommissionQD2016021
Shanghai Key Laboratory of High Temperature Superconductors14DZ2260700
Shanghai Sailing Program2016YF1408400
Subject Keywords:Ring-polymer molecular dynamics, Semiclassical dynamics, Multi-channel reaction, Roaming reaction, Reaction rate coefficient
Issue or Number:2
Record Number:CaltechAUTHORS:20210608-120605013
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:109443
Deposited By: Tony Diaz
Deposited On:09 Jun 2021 18:27
Last Modified:09 Jun 2021 18:27

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