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- W2591722992 abstract "The mechanism and kinetics of gas-phase hydrogen-abstraction by the O(3P) from methane are investigated using ab initio calculations and dynamical methods. Not only are the electronic structure properties including the optimized geometries, relative energies, and vibrational frequencies of all the stationary points obtained from state-averaged complete active space self-consistent field calculations, but also the single-point energies for all points on the intrinsic reaction coordinate are evaluated using the internally contracted multireference configuration interaction approach with modified optimized cc-pCVDZ basis sets. Our calculations give a fairly accurate description of the regions around the 3A″ transition state in the O(3P) attacking a near-collinear H–CH3 direction with a barrier height of 12.53 kcal/mol, which is lower than those reported before. Subsequently, thermal rate constants for this hydrogen-abstraction are calculated using the canonical unified statistical theory method with the temperature ranging from 298 K to 1000 K. These calculated rate constants are in agreement with experiments. The present work reveals the reaction mechanism of hydrogen-abstraction by the O(3P) from methane, and it is helpful for the understanding of methane combustion." @default.
- W2591722992 created "2017-03-16" @default.
- W2591722992 creator A5018529546 @default.
- W2591722992 creator A5030184645 @default.
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- W2591722992 date "2017-03-09" @default.
- W2591722992 modified "2023-10-18" @default.
- W2591722992 title "Mechanism and Kinetics of Methane Combustion, Part I: Thermal Rate Constants for Hydrogen-Abstraction Reaction of CH<sub>4</sub> + O(<sup>3</sup>P)" @default.
- W2591722992 cites W1504924449 @default.
- W2591722992 cites W1592319120 @default.
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- W2591722992 cites W1768270140 @default.
- W2591722992 cites W1936723650 @default.
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- W2591722992 cites W1972384140 @default.
- W2591722992 cites W1979014059 @default.
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- W2591722992 doi "https://doi.org/10.1021/acs.jpca.6b12125" @default.
- W2591722992 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28248505" @default.
- W2591722992 hasPublicationYear "2017" @default.
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