Accurate quantum dynamics simulation of the photodetachment spectrum of the nitrate anion (NO3-) based on an artificial neural network diabatic potential model

Viel A, Williams D, Eisfeld W (2021)
The Journal of chemical physics 154(8): 084302.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Abstract / Bemerkung
The photodetachment spectrum of the nitrate anion (NO3 -) is simulated from first principles using wavepacket quantum dynamics propagation and a newly developed accurate full-dimensional fully coupled five state diabatic potential model. This model utilizes the recently proposed complete nuclear permutation inversion invariant artificial neural network diabatization technique [D. M. G. Williams and W. Eisfeld, J. Phys. Chem. A 124, 7608 (2020)]. The quantum dynamics simulations are designed such that temperature effects and the impact of near threshold detachment are taken into account. Thus, the two available experiments at high temperature and at cryogenic temperature using the slow electron velocity-map imaging technique can be reproduced in very good agreement. These results clearly show the relevance of hot bands and vibronic coupling between the X2A2 ' ground state and the B2E' excited state of the neutral radical. This together with the recent experiment at low temperature gives further support for the proper assignment of the nu3 fundamental, which has been debated for many years. An assignment of a not yet discussed hot band line is also proposed.
Erscheinungsjahr
2021
Zeitschriftentitel
The Journal of chemical physics
Band
154
Ausgabe
8
Art.-Nr.
084302
eISSN
1089-7690
Page URI
https://pub.uni-bielefeld.de/record/2952464

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Viel A, Williams D, Eisfeld W. Accurate quantum dynamics simulation of the photodetachment spectrum of the nitrate anion (NO3-) based on an artificial neural network diabatic potential model. The Journal of chemical physics. 2021;154(8): 084302.
Viel, A., Williams, D., & Eisfeld, W. (2021). Accurate quantum dynamics simulation of the photodetachment spectrum of the nitrate anion (NO3-) based on an artificial neural network diabatic potential model. The Journal of chemical physics, 154(8), 084302. https://doi.org/10.1063/5.0039503
Viel, A., Williams, D., and Eisfeld, W. (2021). Accurate quantum dynamics simulation of the photodetachment spectrum of the nitrate anion (NO3-) based on an artificial neural network diabatic potential model. The Journal of chemical physics 154:084302.
Viel, A., Williams, D., & Eisfeld, W., 2021. Accurate quantum dynamics simulation of the photodetachment spectrum of the nitrate anion (NO3-) based on an artificial neural network diabatic potential model. The Journal of chemical physics, 154(8): 084302.
A. Viel, D. Williams, and W. Eisfeld, “Accurate quantum dynamics simulation of the photodetachment spectrum of the nitrate anion (NO3-) based on an artificial neural network diabatic potential model”, The Journal of chemical physics, vol. 154, 2021, : 084302.
Viel, A., Williams, D., Eisfeld, W.: Accurate quantum dynamics simulation of the photodetachment spectrum of the nitrate anion (NO3-) based on an artificial neural network diabatic potential model. The Journal of chemical physics. 154, : 084302 (2021).
Viel, Alexandra, Williams, David, and Eisfeld, Wolfgang. “Accurate quantum dynamics simulation of the photodetachment spectrum of the nitrate anion (NO3-) based on an artificial neural network diabatic potential model”. The Journal of chemical physics 154.8 (2021): 084302.
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