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Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2016

Theoretical and Experimental Investigations of Rate Coefficients of O ( 1 D) + CH 4 at Low Temperature

Qingyong Meng
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  • PersonId : 1088140
Kevin Hickson
Kejie Shao
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Jean-Christophe J.-C. Loison
Dong H Zhang
  • Fonction : Auteur
  • PersonId : 1088141

Résumé

Rate coefficients of the barrierless O (1 D) + CH 4 reaction are determined both theoretically and experimentally at 50 K-296 K. For the calculations, ring polymer molecular dynamics (RPMD) simulations are performed on the basis of a new neural network potential energy surface (PES) in reactant asymptotic part. Only reactant asymptotic part PES is constructed because of its barrierless and exothermic properties. Experimentally, the reaction rate coefficients are measured using a supersonic flow reactor. Pulsed laser photolysis of O 3 molecules is used as the source of O (1 D) atoms, which are detected directly through vacuum ultraviolet laser induced fluorescence at 115 nm. The branching ratio for H atom production is measured by comparing the H atom yields of the O (1 D) + CH 4 and O (1 D) + H 2 reactions. At T ≥ 75 K, good agreement between theoretical and experimental rate coefficients is found, while at 50 K, the larger difference is discussed in detail.
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hal-03105427 , version 1 (11-01-2021)

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Qingyong Meng, Kevin Hickson, Kejie Shao, Jean-Christophe J.-C. Loison, Dong H Zhang. Theoretical and Experimental Investigations of Rate Coefficients of O ( 1 D) + CH 4 at Low Temperature. Physical Chemistry Chemical Physics, 2016, 18 (42), pp.29286-29292. ⟨10.1039/C6CP05517F⟩. ⟨hal-03105427⟩
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