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• W1994171903 endingPage "6455" @default.
• W1994171903 startingPage "6438" @default.
• W1994171903 abstract "Ensembles of classical trajectories are used to study collisional energy transfer in highly vibrationally excited CH(4) for eight bath gases. Several simplifying assumptions for the CH(4) + M interaction potential energy surface are tested against full dimensional direct dynamics trajectory calculations for M = He, Ne, and H(2). The calculated energy transfer averages are confirmed to be sensitive to the shape of the repulsive wall of the intermolecular potential, with an exponential repulsive wall required for quantitative predictions. For the diatomic baths, the usual separable pairwise approximation for the interaction potential is unable to describe the orientation dependence of the interaction potential accurately, and the ambiguity in the resulting parametrizations contributes an additional uncertainty to the predicted energy transfer averages of 20-40%. On the other hand, the energy transfer averages are shown to be insensitive to the level of theory used to describe the intramolecular CH(4) potential, with a computationally efficient semiempirical tight binding potential for hydrocarbons performing equally well as an MP2 potential. The relative collisional energy transfer efficiencies of the eight bath gases are discussed and shown to be a function of temperature. The ensemble-averaged energy transferred in deactivating collisions <ΔE(d)> for each bath is used to parametrize a single-exponential-down model for collisional energy transfer in master equation calculations. The predicted decomposition rate coefficients for CH(4) agree well with available experimental rate coefficients for M = He, Ar, Kr, and CH(4). The effect of vibrational anharmonicity on the predicted rate coefficients is considered briefly." @default.
• W1994171903 created "2016-06-24" @default.
• W1994171903 creator A5046704046 @default.
• W1994171903 creator A5064877543 @default.
• W1994171903 date "2011-05-20" @default.
• W1994171903 modified "2023-09-27" @default.
• W1994171903 title "Theoretical Unimolecular Kinetics for CH₄ + M ⇄ CH₃ + H + M in Eight Baths, M = He, Ne, Ar, Kr, H₂, N₂, CO, and CH₄" @default.
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• W1994171903 doi "https://doi.org/10.1021/jp200048n" @default.
• W1994171903 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21598912" @default.
• W1994171903 hasPublicationYear "2011" @default.
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