Ring-polymer molecular dynamics: Rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H{sub 2}) → HX + H(X = C({sup 1}D), S({sup 1}D))

Suleimanov, Yury V.; Kong, Wendi J.; Green, William H.; Guo, Hua

doi:10.1063/1.4904080

Ring-polymer molecular dynamics: Rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H{sub 2}) → HX + H(X = C({sup 1}D), S({sup 1}D))

Journal Article · Sun Dec 28 04:00:00 EST 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4904080· OSTI ID:22415402

Suleimanov, Yury V. ^[1]; Kong, Wendi J.; Green, William H. ^[1]; Guo, Hua ^[2]

Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States)
Department of Chemical and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States)

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{sub 2} → HX + H where X = C({sup 1}D), S({sup 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.

OSTI ID:: 22415402

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 24 Vol. 141; ISSN JCPSA6; ISSN 0021-9606

Country of Publication:: United States

Language:: English

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Ring-polymer molecular dynamics: Rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H{sub 2}) → HX + H(X = C({sup 1}D), S({sup 1}D))

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