Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A2Sigma+) by H2.

Zhao B, Han S, Malbon CL, Manthe U, Yarkony DR, Guo H (2021)
Nature chemistry.

Zeitschriftenaufsatz | E-Veröff. vor dem Druck | Englisch
 
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Autor*in
Zhao, BinUniBi; Han, Shanyu; Malbon, Christopher L; Manthe, UweUniBi; Yarkony, David R; Guo, Hua
Abstract / Bemerkung
The Born-Oppenheimer approximation, assuming separable nuclear and electronic motion, is widely adopted for characterizing chemical reactions in a single electronic state. However, the breakdown of the Born-Oppenheimer approximation is omnipresent in chemistry, and a detailed understanding of the non-adiabatic dynamics is still incomplete. Here we investigate the non-adiabatic quenching of electronically excited OH(A2Sigma+) molecules by H2 molecules using full-dimensional quantum dynamics calculations for zero total nuclear angular momentum using a high-quality diabatic-potential-energy matrix. Good agreement with experimental observations is found for the OH(X2Pi) ro-vibrational distribution, and the non-adiabatic dynamics are shown to be controlled by stereodynamics, namely the relative orientation of the two reactants. The uncovering of a major (in)elastic channel, neglected in a previous analysis but confirmed by a recent experiment, resolves a long-standing experiment-theory disagreement concerning the branching ratio of the two electronic quenching channels. © 2021. The Author(s).
Erscheinungsjahr
2021
Zeitschriftentitel
Nature chemistry
eISSN
1755-4349
Page URI
https://pub.uni-bielefeld.de/record/2956915

Zitieren

Zhao B, Han S, Malbon CL, Manthe U, Yarkony DR, Guo H. Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A2Sigma+) by H2. Nature chemistry. 2021.
Zhao, B., Han, S., Malbon, C. L., Manthe, U., Yarkony, D. R., & Guo, H. (2021). Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A2Sigma+) by H2. Nature chemistry. https://doi.org/10.1038/s41557-021-00730-1
Zhao, B., Han, S., Malbon, C. L., Manthe, U., Yarkony, D. R., and Guo, H. (2021). Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A2Sigma+) by H2. Nature chemistry.
Zhao, B., et al., 2021. Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A2Sigma+) by H2. Nature chemistry.
B. Zhao, et al., “Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A2Sigma+) by H2.”, Nature chemistry, 2021.
Zhao, B., Han, S., Malbon, C.L., Manthe, U., Yarkony, D.R., Guo, H.: Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A2Sigma+) by H2. Nature chemistry. (2021).
Zhao, Bin, Han, Shanyu, Malbon, Christopher L, Manthe, Uwe, Yarkony, David R, and Guo, Hua. “Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A2Sigma+) by H2.”. Nature chemistry (2021).

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