Ring-polymer molecular dynamics: Rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H[subscript 2]) → HX + H(X = C([superscript 1]D), S([superscript 1]D))
Author(s)
Suleimanov, Yury V.
Kong, Wendi J.
Guo, Hua
Green, William H.
Date Issued
December 2014
Journal
Journal of Chemical Physics
Publisher
American Institute of Physics (AIP)
Citation
Suleimanov, Yury V., Wendi J. Kong, Hua Guo, and William H. Green. “Ring-Polymer Molecular Dynamics: Rate Coefficient Calculations for Energetically Symmetric (near Thermoneutral) Insertion Reactions (X + H[subscript 2]) → HX + H(X = C([superscript 1]D), S([superscript 1]D)).” The Journal of Chemical Physics 141, no. 24 (December 28, 2014): 244103.
Version
Author's final manuscript
Abstract
Following our previous study of prototypical insertion reactions of energetically asymmetric type with the RPMD (Ring-Polymer Molecular Dynamics) method [Y. Li, Y. Suleimanov, and H. Guo, J. Phys. Chem. Lett. 5, 700 (2014)], we extend it to two other prototypical insertion reactions with much less exothermicity (near thermoneutral), namely, X + H[subscript 2] → HX + H where X = C([superscript 1] D), S([superscript 1] D), in order to assess the accuracy of this method for calculating thermal rate coefficients for this class of reactions. For both chemical reactions, RPMD displays remarkable accuracy and agreement with the previous quantum dynamic results that make it encouraging for the future application of the RPMD to other barrier-less, complex-forming reactions involving polyatomic reactants with any exothermicity.
MIT Department
Massachusetts Institute of Technology. Department of Chemical Engineering
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Creative Commons Attribution-Noncommercial-Share Alike
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DOI of Published Version
https://doi.org/10.1063/1.4904080
