Accurate Quantum Dynamics Calculations for the Cl + CH4/CHD3/CD4 Reaction Rates
Hoppe H, Manthe U (2024)
Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols .
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Abstract / Bemerkung
Full-dimensional quantum dynamics simulations of the reaction of Cl with methane and its isotopomers are reported. Thermal rate constants are computed for the Cl + CH4 HCl + CH3, Cl + CHD3 HCl + CD3, and Cl + CD4 DCl + CD3 reactions. Temperatures between 200 and 500 K are considered. In this temperature range, excellent agreement with the experiment is obtained. A detailed analysis of the kinetic isotope effect reveals the crucial importance of the CH3/CD3 umbrella motion. Comparison with approximate ring-polymer molecular dynamics simulations shows significant differences depending on the isotope studied.
Erscheinungsjahr
2024
Zeitschriftentitel
Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols
eISSN
1520-5215
Page URI
https://pub.uni-bielefeld.de/record/2989894
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Hoppe H, Manthe U. Accurate Quantum Dynamics Calculations for the Cl + CH4/CHD3/CD4 Reaction Rates. Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols . 2024.
Hoppe, H., & Manthe, U. (2024). Accurate Quantum Dynamics Calculations for the Cl + CH4/CHD3/CD4 Reaction Rates. Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols . https://doi.org/10.1021/acs.jpca.4c01952
Hoppe, Hannes, and Manthe, Uwe. 2024. “Accurate Quantum Dynamics Calculations for the Cl + CH4/CHD3/CD4 Reaction Rates”. Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols .
Hoppe, H., and Manthe, U. (2024). Accurate Quantum Dynamics Calculations for the Cl + CH4/CHD3/CD4 Reaction Rates. Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols .
Hoppe, H., & Manthe, U., 2024. Accurate Quantum Dynamics Calculations for the Cl + CH4/CHD3/CD4 Reaction Rates. Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols .
H. Hoppe and U. Manthe, “Accurate Quantum Dynamics Calculations for the Cl + CH4/CHD3/CD4 Reaction Rates”, Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols , 2024.
Hoppe, H., Manthe, U.: Accurate Quantum Dynamics Calculations for the Cl + CH4/CHD3/CD4 Reaction Rates. Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols . (2024).
Hoppe, Hannes, and Manthe, Uwe. “Accurate Quantum Dynamics Calculations for the Cl + CH4/CHD3/CD4 Reaction Rates”. Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols (2024).
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