Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering

Welsch R, Manthe U (2015)
The Journal of Physical Chemistry Letters 6(3): 338-342.

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Zeitschriftenaufsatz | Veröffentlicht | Englisch
Abstract / Bemerkung
State-to-state reaction probabilities for the H + CH4 -> H-2 + CH3 reaction are calculated by accurate full-dimensional quantum dynamics calculations employing the multilayer multiconfigurational time-dependent Hartree approach and the quantum transition-state concept. Reactions starting from different vibrational and rotational states of the methane reactant are investigated for vanishing total angular momentum. The vibrational state distributions of the products are found to be essentially independent of the initial rovibrational state of the reactants. The reaction products only show vibrational excitation in the methyl umbrella mode. No excitation in H-2 vibration or another CH3 vibration is observed. Analyzing the results, the observed loss of vibrational memory can be explained by a transition-state-based view of the reaction process.
Erscheinungsjahr
Zeitschriftentitel
The Journal of Physical Chemistry Letters
Band
6
Zeitschriftennummer
3
Seite
338-342
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Welsch R, Manthe U. Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering. The Journal of Physical Chemistry Letters. 2015;6(3):338-342.
Welsch, R., & Manthe, U. (2015). Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering. The Journal of Physical Chemistry Letters, 6(3), 338-342. doi:10.1021/jz502525p
Welsch, R., and Manthe, U. (2015). Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering. The Journal of Physical Chemistry Letters 6, 338-342.
Welsch, R., & Manthe, U., 2015. Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering. The Journal of Physical Chemistry Letters, 6(3), p 338-342.
R. Welsch and U. Manthe, “Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering”, The Journal of Physical Chemistry Letters, vol. 6, 2015, pp. 338-342.
Welsch, R., Manthe, U.: Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering. The Journal of Physical Chemistry Letters. 6, 338-342 (2015).
Welsch, Ralph, and Manthe, Uwe. “Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering”. The Journal of Physical Chemistry Letters 6.3 (2015): 338-342.

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