Simulation of the photodetachment spectra of the nitrate anion (NO ) in the B̃ E′ energy range and non-adiabatic electronic population dynamics of NO

Williams DMG, Eisfeld W, Viel A (2022)
Physical Chemistry Chemical Physics.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Williams, David M. G.; Eisfeld, WolfgangUniBi ; Viel, Alexandra
Abstract / Bemerkung
The photodetachment spectrum of the nitrate anion (NO3−) in the energy range of the NO3 second excited state is simulated from first principles using quantum wave packet dynamics. The prediction at 10 K and 435 K relies on the use of an accurate full-dimensional fully coupled five state diabatic potential model utilizing an artificial neural network. The ability of this model to reproduce experimental spectra was demonstrated recently for the lower energy range [A. Viel, D. M. G. Williams and W. Eisfeld, J. Chem. Phys. 2021, 154, 084302]. Analysis of the spectra indicates a weaker Jahn–Teller coupling compared to the first excited state. The detailed non-adiabatic dynamics is studied by computing the population dynamics. An ultra-fast non-statistical radiationless decay is found only among the Jahn–Teller components, which is followed by a slow statistical non-radiative decay among the different state manifolds. The latter is reproduced perfectly by a simple first order kinetics model. The dynamics in the second excited state is not affected by the presence of a conical intersection with the first excited state manifold.
Erscheinungsjahr
2022
Zeitschriftentitel
Physical Chemistry Chemical Physics
ISSN
1463-9076
eISSN
1463-9084
Page URI
https://pub.uni-bielefeld.de/record/2964841

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Williams DMG, Eisfeld W, Viel A. Simulation of the photodetachment spectra of the nitrate anion (NO ) in the B̃ E′ energy range and non-adiabatic electronic population dynamics of NO. Physical Chemistry Chemical Physics. 2022.
Williams, D. M. G., Eisfeld, W., & Viel, A. (2022). Simulation of the photodetachment spectra of the nitrate anion (NO ) in the B̃ E′ energy range and non-adiabatic electronic population dynamics of NO. Physical Chemistry Chemical Physics. https://doi.org/10.1039/D2CP02873E
Williams, David M. G., Eisfeld, Wolfgang, and Viel, Alexandra. 2022. “Simulation of the photodetachment spectra of the nitrate anion (NO ) in the B̃ E′ energy range and non-adiabatic electronic population dynamics of NO”. Physical Chemistry Chemical Physics.
Williams, D. M. G., Eisfeld, W., and Viel, A. (2022). Simulation of the photodetachment spectra of the nitrate anion (NO ) in the B̃ E′ energy range and non-adiabatic electronic population dynamics of NO. Physical Chemistry Chemical Physics.
Williams, D.M.G., Eisfeld, W., & Viel, A., 2022. Simulation of the photodetachment spectra of the nitrate anion (NO ) in the B̃ E′ energy range and non-adiabatic electronic population dynamics of NO. Physical Chemistry Chemical Physics.
D.M.G. Williams, W. Eisfeld, and A. Viel, “Simulation of the photodetachment spectra of the nitrate anion (NO ) in the B̃ E′ energy range and non-adiabatic electronic population dynamics of NO”, Physical Chemistry Chemical Physics, 2022.
Williams, D.M.G., Eisfeld, W., Viel, A.: Simulation of the photodetachment spectra of the nitrate anion (NO ) in the B̃ E′ energy range and non-adiabatic electronic population dynamics of NO. Physical Chemistry Chemical Physics. (2022).
Williams, David M. G., Eisfeld, Wolfgang, and Viel, Alexandra. “Simulation of the photodetachment spectra of the nitrate anion (NO ) in the B̃ E′ energy range and non-adiabatic electronic population dynamics of NO”. Physical Chemistry Chemical Physics (2022).
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2022-08-04T07:32:10Z
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