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Ring-polymer molecular dynamics: Rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H2) → HX + H(X = C(¹D), S(¹D)).

Authors :
Suleimanov, Yury V.
Kong, Wendi J.
Hua Guo
Green, William H.
Source :
Journal of Chemical Physics. 12/282014, Vol. 141 Issue 24, p1-6. 6p. 2 Charts, 3 Graphs.
Publication Year :
2014

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 + H2) → HX + H(X = C(¹D), S(¹D), 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. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
141
Issue :
24
Database :
Academic Search Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
100228264
Full Text :
https://doi.org/10.1063/1.4904080