Auger electron spectroscopy of fulminic acid, HCNO
- 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 transitionHCNO 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.…
Author details: | Marius GerlachORCiD, Tobias PreitschopfORCiD, Emil Karaev, Heidy Mayerly Quitian-LaraORCiD, Dennis MayerORCiD, John BozekORCiD, Ingo Fischer, Reinhold F. FinkORCiD |
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DOI: | https://doi.org/10.1039/d2cp02104h |
ISSN: | 1463-9076 |
ISSN: | 1463-9084 |
Pubmed ID: | https://pubmed.ncbi.nlm.nih.gov/35703845 |
Title of parent work (English): | Physical chemistry, chemical physics : a journal of European Chemical Societies |
Subtitle (English): | an experimental and theoretical study |
Publisher: | Royal Society of Chemistry |
Place of publishing: | Cambridge |
Publication type: | Article |
Language: | English |
Date of first publication: | 2022/06/08 |
Publication year: | 2022 |
Release date: | 2024/05/24 |
Volume: | 24 |
Issue: | 25 |
Number of pages: | 13 |
First page: | 15217 |
Last Page: | 15229 |
Funding institution: | Deutsche Forschungsgemeinschaft [FI575/13-2] |
Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Physik und Astronomie |
DDC classification: | 5 Naturwissenschaften und Mathematik / 53 Physik / 530 Physik |
Peer review: | Referiert |
Publishing method: | Open Access / Hybrid Open-Access |