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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))

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4904080· OSTI ID:1369850
 [1];  [2];  [3];  [2]
  1. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Chemical Engineering; Cyprus Inst., Nicosia (Cyprus)
  2. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Chemical Engineering
  3. Univ. of New Mexico, Albuquerque, NM (United States)
+ Show Author Affiliations
Suceeding 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 exhibits 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.
Research Organization:
Princeton Univ., NJ (United States). Energy Frontier Research Center (EFRC) Combustion Energy Frontier Research Center (CEFRC); Univ. of New Mexico, Albuquerque, NM (United States)
Sponsoring Organization:
USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
FG02-05ER15694; SC0001198
OSTI ID:
1369850
Alternate ID(s):
OSTI ID: 1226630
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
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

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Cited By (12)

Theoretical and experimental investigations of rate coefficients of O( 1 D) + CH 4 at low temperature journal January 2016
Kinetics study of the CN + CH 4 hydrogen abstraction reaction based on a new ab initio analytical full-dimensional potential energy surface journal January 2017
A ring polymer molecular dynamics study of the OH + H 2 (D 2 ) reaction journal January 2017
A combined theoretical and experimental investigation of the kinetics and dynamics of the O( 1 D) + D 2 reaction at low temperature journal January 2018
The low temperature D + + H 2 → HD + H + reaction rate coefficient: a ring polymer molecular dynamics and quasi-classical trajectory study journal January 2018
Boltzmann-conserving classical dynamics in quantum time-correlation functions: “Matsubara dynamics” journal April 2015
Non-equilibrium dynamics from RPMD and CMD journal November 2016
The dynamics of the C( 1 D )+H 2 /D 2 /HD reactions at low temperature journal June 2018
Rate coefficients of the H + H 2 O 2 → H 2 + HO 2 reaction on an accurate fundamental invariant-neural network potential energy surface journal November 2018
Ring polymer molecular dynamics and active learning of moment tensor potential for gas-phase barrierless reactions: Application to S + H 2 journal December 2019
Non-equilibrium dynamics from RPMD and CMD text January 2016
Ring Polymer Molecular Dynamics and Active Learning of Moment Tensor Potential for Gas-Phase Barrierless Reactions: Application to S + H2 text January 2019

Similar Records

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 · Sat Dec 27 23:00:00 EST 2014 · Journal of Chemical Physics · OSTI ID:22415402
Ring-Polymer Molecular Dynamics Rate Coefficient Calculations for Insertion Reactions: X + H2 → HX + H (X = N, O)
Journal Article · Wed Feb 19 23:00:00 EST 2014 · Journal of Physical Chemistry Letters · OSTI ID:1369849

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