TY - JOUR
T1 - Disentangling the resonant Auger spectra of ozone
T2 - overlapping core-hole states and core-excited state dynamics
AU - Tenorio, Bruno Nunes Cabral
AU - Møller, Klaus B.
AU - Decleva, Piero
AU - Coriani, Sonia
N1 - Publisher Copyright:
© 2022 The Royal Society of Chemistry.
PY - 2022
Y1 - 2022
N2 - 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.
AB - 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.
U2 - 10.1039/d2cp03709b
DO - 10.1039/d2cp03709b
M3 - Journal article
C2 - 36398603
AN - SCOPUS:85142458825
SN - 1463-9076
VL - 24
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
M1 - 28150
ER -