Issue 25, 2022

Auger electron spectroscopy of fulminic acid, HCNO: an experimental and theoretical study

Abstract

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 π* 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.

Graphical abstract: Auger electron spectroscopy of fulminic acid, HCNO: an experimental and theoretical study

Supplementary files

Article information

Article type
Paper
Submitted
09 5 2022
Accepted
07 6 2022
First published
08 6 2022

Phys. Chem. Chem. Phys., 2022,24, 15217-15229

Auger electron spectroscopy of fulminic acid, HCNO: an experimental and theoretical study

M. Gerlach, T. Preitschopf, E. Karaev, H. M. Quitián-Lara, D. Mayer, J. Bozek, I. Fischer and R. F. Fink, Phys. Chem. Chem. Phys., 2022, 24, 15217 DOI: 10.1039/D2CP02104H

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