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- W2894893598 abstract "To compute the rate coefficients of the hydrogen abstraction of chlorine plus methane (Me), ethane (Et), and propane (Pr), extensive ring-polymer molecular dynamics (RPMD) calculations are performed in conjunction with the potential energy surface of Cl + Me ( J. Chem. Phys. 2006 , 124 , 124306 ). To treat Cl + Et and Cl + Pr, the recently proposed coarse-grained treatment ( J. Chem. Phys. 2017 , 146 , 024108 ) of RPMD is used. Compared with previous results, good agreement can be found. Several probable reasons for the temperature dependence feature of the rate coefficients of the heavy-light-heavy reactions are discussed through a mass coupling model." @default.
- W2894893598 created "2018-10-12" @default.
- W2894893598 creator A5057098553 @default.
- W2894893598 date "2018-10-03" @default.
- W2894893598 modified "2023-10-17" @default.
- W2894893598 title "Ring-Polymer Molecular Dynamics with Coarse-Grained Treatment of the Rate Coefficients of Chlorine Atom Reactions with Methane, Ethane, and Propane" @default.
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- W2894893598 doi "https://doi.org/10.1021/acs.jpca.8b08052" @default.
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