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Title: Normal and resonant Auger spectroscopy of isocyanic acid, HNCO

Journal Article · · Journal of Chemical Physics
DOI: https://doi.org/10.1063/1.5030621 · OSTI ID:1463389
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [4];  [5];  [6];  [5]; ORCiD logo [4];  [7]; ORCiD logo [3]
  1. Univ. Paris-Sud, Univ. Paris-Saclay, Orsay (France); Synchrotron SOLEIL, Gif-sur-Yvette (France); Univ. Wurzburg, Wurzburg (Germany)
  2. SLAC National Accelerator Lab., Menlo Park, CA (United States)
  3. Univ. Tubingen, Tubingen (Germany)
  4. Univ. Wurzburg, Wurzburg (Germany)
  5. Synchrotron SOLEIL, Gif-sur-Yvette (France)
  6. Lund Univ., Lund (Sweden); Synchrotron SOLEIL, Gif-sur-Yvette (France)
  7. Institut fur Physik und Astronomie Univ. Potsdam, Potsdam (Germany)
+ Show Author Affiliations

In this study, we investigate HNCO by resonant and nonresonant Auger electron spectroscopy at the K-edges of carbon, nitrogen, and oxygen, employing soft X-ray synchrotron radiation. In comparison with the isosteric but linear CO2 molecule, spectra of the bent HNCO molecule are similar but more complex due to its reduced symmetry, wherein the degeneracy of the π-orbitals is lifted. Resonant Auger electron spectra are presented at different photon energies over the first core-excited 1s → 10a' resonance. All Auger electron spectra are assigned based on ab initio configuration interaction computations combined with the one-center approximation for Auger intensities and moment theory to consider vibrational motion. The calculated spectra were scaled by a newly introduced energy scaling factor, and generally, good agreement is found between experiment and theory for normal as well as resonant Auger electron spectra. A comparison of resonant Auger spectra with nonresonant Auger structures shows a slight broadening as well as a shift of the former spectra between –8 and –9 eV due to the spectating electron. Since HNCO is a small molecule and contains the four most abundant atoms of organic molecules, the reported Auger electron decay spectra will provide a benchmark for further theoretical approaches in the computation of core electron spectra.

Research Organization:
SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC02-76SF00515; SC0012376
OSTI ID:
1463389
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 3 Vol. 149; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

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Cited By (2)

Double and Triple Ionisation of Isocyanic Acid journal February 2020
Photochemical pathways in nucleobases measured with an X-ray FEL
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  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 377, Issue 2145 https://doi.org/10.1098/rsta.2017.0473
journal April 2019

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