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

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

doi:10.1063/1.4904080

Title: 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 · Mon Dec 22 00:00:00 EST 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4904080· OSTI ID:1369850

Suleimanov, Yury V. ^[1]; Kong, Wendi J. ^[2]; Guo, Hua ^[3];

^[2]

Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Chemical Engineering; Cyprus Inst., Nicosia (Cyprus)
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Chemical Engineering
Univ. of New Mexico, Albuquerque, NM (United States)

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.

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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 Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001198; FG02-05ER15694

OSTI ID:: 1369850

Alternate ID(s):: OSTI ID: 1226630

Journal Information:: Journal of Chemical Physics, Vol. 141, Issue 24; Related Information: CEFRC partners with Princeton University (lead); Argonne National Laboratory; University of Connecticut; Cornell University; Massachusetts Institute of Technology; University of Minnesota; Sandia National Laboratories; University of Southern California; Stanford University; University of Wisconsin, Madison; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 44 works

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