Journal article
Disentangling the resonant Auger spectra of ozone: overlapping core-hole states and core-excited state dynamics
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 1sOC → σ*(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.
Language: | English |
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Publisher: | The Royal Society of Chemistry |
Year: | 2022 |
Pages: | 28150-28163 |
ISSN: | 14639084 and 14639076 |
Types: | Journal article |
DOI: | 10.1039/d2cp03709b |
ORCIDs: | 0000-0002-9702-998X , Møller, Klaus B. , 0000-0002-7322-887X and Coriani, Sonia |