H+CH4→H2+CH3 Initial State-Selected Reaction Probabilities on Different Potential Energy Surfaces

R. Ellerbrock, U. Manthe, Chemical Physics 482 (2017) 106–112.

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Journal Article | English
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Abstract
Initial state-selected reaction probabilities for the H+CH4→H2+CH3 reaction on a recently developed potential energy surface which employs neutral network fitting based on permutational invariant polynomials are reported. The quantum dynamics calculations use the quantum transition state concept and the multi-layer multi-configurational time-dependent Hartree approach and study the reaction process in full-dimensionality for vanishing total angular momentum. A detailed comparison with previous results obtained on other high-level potential energy surfaces is given. The connection between the level of quantum state resolution and the sensitivity of the results on differences in the potential energy surfaces is highlighted. Employing a decomposition of the total reactivity into contributions of the different vibrational states of the activated complex, it is found that differences between the potential energy surfaces are mainly related to the umbrella motion of the methyl group.
Publishing Year
Journal Title
Chemical Physics
Volume
482
Page
106 - 112
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Ellerbrock R, Manthe U. H+CH4→H2+CH3 Initial State-Selected Reaction Probabilities on Different Potential Energy Surfaces. Chemical Physics. 2017;482:106-112. doi:https://doi.org/10.1016/j.chemphys.2016.08.032
Ellerbrock, R., & Manthe, U. (2017). H+CH4→H2+CH3 Initial State-Selected Reaction Probabilities on Different Potential Energy Surfaces. Chemical Physics, 482, 106–112. https://doi.org/10.1016/j.chemphys.2016.08.032
@article{Ellerbrock_Manthe_2017, title={H+CH4→H2+CH3 Initial State-Selected Reaction Probabilities on Different Potential Energy Surfaces}, volume={482}, DOI={https://doi.org/10.1016/j.chemphys.2016.08.032}, journal={Chemical Physics}, author={Ellerbrock, Roman and Manthe, Uwe}, year={2017}, pages={106–112} }
Ellerbrock, Roman, and Uwe Manthe. “H+CH4→H2+CH3 Initial State-Selected Reaction Probabilities on Different Potential Energy Surfaces.” Chemical Physics 482 (2017): 106–12. https://doi.org/10.1016/j.chemphys.2016.08.032.
R. Ellerbrock and U. Manthe, “H+CH4→H2+CH3 Initial State-Selected Reaction Probabilities on Different Potential Energy Surfaces,” Chemical Physics, vol. 482, pp. 106–112, 2017.
Ellerbrock, Roman, and Uwe Manthe. “H+CH4→H2+CH3 Initial State-Selected Reaction Probabilities on Different Potential Energy Surfaces.” Chemical Physics, vol. 482, 2017, pp. 106–12, doi:https://doi.org/10.1016/j.chemphys.2016.08.032.

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