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
 
Download
OA 535.72 KB
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
Finanzierungs-Informationen
Open-Access-Publikationskosten wurden durch die Universität Bielefeld gefördert.
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, Roman, Zhao, Bin, and Manthe, Uwe. 2022. “Vibrational control of the reaction pathway in the H + CHD3 H2 + CD3 reaction”. Science Advances 8 (13): eabm9820.
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.
Alle Dateien verfügbar unter der/den folgenden Lizenz(en):
Creative Commons Namensnennung 4.0 International Public License (CC-BY 4.0):
Volltext(e)
Name
Access Level
OA Open Access
Zuletzt Hochgeladen
2022-09-23T12:54:37Z
MD5 Prüfsumme
6603b7bac18173e062bacc170f75920d


Export

Markieren/ Markierung löschen
Markierte Publikationen

Open Data PUB

Web of Science

Dieser Datensatz im Web of Science®
Quellen

PMID: 35353570
PubMed | Europe PMC

Suchen in

Google Scholar