Accurate Quantum Dynamics Calculations for the Cl + CH4/CHD3/CD4 Reaction Rates

Hoppe, Hannes; Manthe, Uwe

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 128(20): 4014–4019.

Zeitschriftenaufsatz | Veröffentlicht | Englisch

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DOI

https://doi.org/10.1021/acs.jpca.4c01952

Autor*in

Hoppe, Hannes^UniBi ; Manthe, Uwe^UniBi

Einrichtung

Fakultät für Chemie > Theoretische Chemie

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

Band

128

Ausgabe

Seite(n)

4014–4019

eISSN

1520-5215

Page URI

https://pub.uni-bielefeld.de/record/2989894

Zitieren

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;128(20):4014–4019.

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 , 128(20), 4014–4019. 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 128 (20): 4014–4019.

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 128, 4014–4019.

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 , 128(20), p 4014–4019.

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 , vol. 128, 2024, pp. 4014–4019.

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 . 128, 4014–4019 (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 128.20 (2024): 4014–4019.

Daten bereitgestellt von European Bioinformatics Institute (EBI)