Vibrational control of the reaction pathway in the H + CHD3 H2 + CD3 reaction

Ellerbrock R, Zhao B, Manthe U (2022)
Science Advances 8(13): eabm9820.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Abstract / Bemerkung
An accurate full-dimensional quantum state-to-state simulation of the six-atom title reaction based on first-principles theory is reported. Counterintuitive effects are found: Increasing the energy in the reactant's CD3 umbrella vibration reduces the energy in the corresponding product vibration. An in-depth analysis reveals the crucial role of the effective dynamical transition state: Its geometry is controlled by the vibrational states of the reactants and subsequently controls the quantum state distribution of the products. This finding enables generalizing the concept of transition state control of chemical reactions to the quantum state-specific level.
Erscheinungsjahr
2022
Zeitschriftentitel
Science Advances
Band
8
Ausgabe
13
Art.-Nr.
eabm9820
eISSN
2375-2548
Page URI
https://pub.uni-bielefeld.de/record/2962329

Zitieren

Ellerbrock R, Zhao B, Manthe U. Vibrational control of the reaction pathway in the H + CHD3 H2 + CD3 reaction. Science Advances . 2022;8(13): eabm9820.
Ellerbrock, R., Zhao, B., & Manthe, U. (2022). Vibrational control of the reaction pathway in the H + CHD3 H2 + CD3 reaction. Science Advances , 8(13), eabm9820. https://doi.org/10.1126/sciadv.abm9820
Ellerbrock, R., Zhao, B., and Manthe, U. (2022). Vibrational control of the reaction pathway in the H + CHD3 H2 + CD3 reaction. Science Advances 8:eabm9820.
Ellerbrock, R., Zhao, B., & Manthe, U., 2022. Vibrational control of the reaction pathway in the H + CHD3 H2 + CD3 reaction. Science Advances , 8(13): eabm9820.
R. Ellerbrock, B. Zhao, and U. Manthe, “Vibrational control of the reaction pathway in the H + CHD3 H2 + CD3 reaction”, Science Advances , vol. 8, 2022, : eabm9820.
Ellerbrock, R., Zhao, B., Manthe, U.: Vibrational control of the reaction pathway in the H + CHD3 H2 + CD3 reaction. Science Advances . 8, : eabm9820 (2022).
Ellerbrock, Roman, Zhao, Bin, and Manthe, Uwe. “Vibrational control of the reaction pathway in the H + CHD3 H2 + CD3 reaction”. Science Advances 8.13 (2022): eabm9820.

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PMID: 35353570
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