Issue 46, 2022

Disentangling the resonant Auger spectra of ozone: overlapping core-hole states and core-excited state dynamics

Abstract

We investigate the resonant and non-resonant Auger spectra of ozone with a newly implemented multi-reference protocol based on the one-center approximation [Tenorio et al., J. Chem. Theory Comput. 2022, 18, 4387–4407]. The results of our calculations are compared to existing experimental data, where we elucidate the resonant Auger spectrum measured at 530.8 and 536.7 eV, that correspond to the 1sOT → π*(2b1) and 1sOT → σ*(7a1) resonances, and at 542.3 eV, which lies near the 1sOCσ*(7a1) excited state and above the 1sOT−1 ionization threshold. Using molecular dynamics simulations, we demonstrate the relevance of few-femtoseconds nuclear dynamics in the resonant Auger spectrum of ozone following the 1sOT → π*(2b1) core-excitation.

Graphical abstract: Disentangling the resonant Auger spectra of ozone: overlapping core-hole states and core-excited state dynamics

Supplementary files

Article information

Article type
Paper
Submitted
11 aug 2022
Accepted
04 nov 2022
First published
07 nov 2022
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2022,24, 28150-28163

Disentangling the resonant Auger spectra of ozone: overlapping core-hole states and core-excited state dynamics

B. N. C. Tenorio, K. B. Møller, P. Decleva and S. Coriani, Phys. Chem. Chem. Phys., 2022, 24, 28150 DOI: 10.1039/D2CP03709B

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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