Auger-Meitner and X-ray absorption spectra of ethylene cation: Insight from conical intersection dynamics

25 September 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

We present a theoretical investigation into the near-edge X-ray absorption fine structure and the Auger-Meitner decay spectra of ethylene and its cation. Herein, we demonstrate that our method, coupled with the nuclear ensemble approach, successfully reproduces the natural bandwidth structure of the experimental resonant Auger-Meitner decay spectra of ethylene, which is not very well reproduced within the Franck-Condon approximation. Furthermore, we have analyzed the Auger-Meitner decay spectra of the ethylene cation in the light of minimum energy conical intersection structures involving the two lowest cationic states (D1 and D0), providing valuable insights into the ultrafast D1/D0 relaxation dynamics. Our results suggest that Auger-Meitner electron spectroscopy can help elucidate the mechanism behind the initial 20 fs of the relaxation dynamics.

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Supporting Information: Auger-Meitner and X-ray absorption spectra of ethylene cation: Insight from conical intersection dynamics
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