TY  - JOUR
A1  - Gerlach, Marius
A1  - Preitschopf, Tobias
A1  - Karaev, Emil
A1  - Quitian-Lara, Heidy Mayerly
A1  - Mayer, Dennis
A1  - Bozek, John
A1  - Fischer, Ingo
A1  - Fink, Reinhold F.
T1  - Auger electron spectroscopy of fulminic acid, HCNO
BT  - an experimental and theoretical study
JF  - Physical chemistry, chemical physics : a journal of European Chemical Societies
N2  - HCNO is a molecule of considerable astrochemical interest as a precursor to prebiotic molecules. It is synthesized by preparative pyrolysis and is unstable at room temperature. Here, we investigate its spectroscopy in the soft X-ray regime at the C 1s, N 1s and O 1s edges. All 1s ionization energies are reported and X-ray absorption spectra reveal the transitions from the 1s to the pi* state. Resonant and normal Auger electron spectra for the decay of the core hole states are recorded in a hemispherical analyzer. An assignment of the experimental spectra is provided with the aid of theoretical counterparts. The latter are using a valence configuration interaction representation of the intermediate and final state energies and wavefunctions, the one-center approximation for transition rates and band shapes according to the moment theory. The computed spectra are in very good agreement with the experimental data and most of the relevant bands are assigned. Additionally, we present a simple approach to estimate relative Auger transition rates on the basis of a minimal basis representation of the molecular orbitals. We demonstrate that this provides a qualitatively good and reliable estimate for several signals in the normal and resonant Auger electron spectra which have significantly different intensities in the decay of the three core holes.
Y1  - 2022
U6  - https://doi.org/10.1039/d2cp02104h
SN  - 1463-9076
SN  - 1463-9084
VL  - 24
IS  - 25
SP  - 15217
EP  - 15229
PB  - Royal Society of Chemistry
CY  - Cambridge
ER  -