First-Principles Theory for the Reaction of Chlorine with Methane
Hoppe H, Manthe U (2022)
Journal of Physical Chemistry Letters 13(11): 2563-2566.
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Abstract / Bemerkung
A full-dimensional quantum dynamics simulation of the Cl + CH4 HCl + CH3 reaction based on first-principles theory is reported. Accurate thermal rate constants are calculated, and perfect agreement with experiment is obtained. Despite the heavy atoms present in both reactants, the passage of the reaction barrier is found to occur within only a few tens of femtoseconds. This surprisingly short time scale results from correlated motion of the transferring hydrogen atom and the hydrogen atoms in the methyl fragment which facilitates irreversible barrier passage without relevant participation of heavy atoms. Resonance effects resulting from the heavy-light-heavy characteristics of the reaction system, which were observed in reactive scattering studies, do not affect the thermal rate constant.
Erscheinungsjahr
2022
Zeitschriftentitel
Journal of Physical Chemistry Letters
Band
13
Ausgabe
11
Seite(n)
2563-2566
eISSN
1948-7185
Page URI
https://pub.uni-bielefeld.de/record/2962026
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Hoppe H, Manthe U. First-Principles Theory for the Reaction of Chlorine with Methane. Journal of Physical Chemistry Letters. 2022;13(11):2563-2566.
Hoppe, H., & Manthe, U. (2022). First-Principles Theory for the Reaction of Chlorine with Methane. Journal of Physical Chemistry Letters, 13(11), 2563-2566. https://doi.org/10.1021/acs.jpclett.2c00407
Hoppe, Hannes, and Manthe, Uwe. 2022. “First-Principles Theory for the Reaction of Chlorine with Methane”. Journal of Physical Chemistry Letters 13 (11): 2563-2566.
Hoppe, H., and Manthe, U. (2022). First-Principles Theory for the Reaction of Chlorine with Methane. Journal of Physical Chemistry Letters 13, 2563-2566.
Hoppe, H., & Manthe, U., 2022. First-Principles Theory for the Reaction of Chlorine with Methane. Journal of Physical Chemistry Letters, 13(11), p 2563-2566.
H. Hoppe and U. Manthe, “First-Principles Theory for the Reaction of Chlorine with Methane”, Journal of Physical Chemistry Letters, vol. 13, 2022, pp. 2563-2566.
Hoppe, H., Manthe, U.: First-Principles Theory for the Reaction of Chlorine with Methane. Journal of Physical Chemistry Letters. 13, 2563-2566 (2022).
Hoppe, Hannes, and Manthe, Uwe. “First-Principles Theory for the Reaction of Chlorine with Methane”. Journal of Physical Chemistry Letters 13.11 (2022): 2563-2566.
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Dissertation, die diesen PUB Eintrag enthält
High-Dimensional Quantum Molecular Dynamics and their Application to Elementary Chemical Processes
Hoppe H (2024)
Bielefeld: Universität Bielefeld.
Hoppe H (2024)
Bielefeld: Universität Bielefeld.
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