Normal and resonant Auger spectroscopy of isocyanic acid, HNCO
Abstract
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 inmore »
- Authors:
-
- Univ. Paris-Sud, Univ. Paris-Saclay, Orsay (France); Synchrotron SOLEIL, Gif-sur-Yvette (France); Univ. Wurzburg, Wurzburg (Germany)
- SLAC National Accelerator Lab., Menlo Park, CA (United States)
- Univ. Tubingen, Tubingen (Germany)
- Univ. Wurzburg, Wurzburg (Germany)
- Synchrotron SOLEIL, Gif-sur-Yvette (France)
- Lund Univ., Lund (Sweden); Synchrotron SOLEIL, Gif-sur-Yvette (France)
- Institut fur Physik und Astronomie Univ. Potsdam, Potsdam (Germany)
- Publication Date:
- Research Org.:
- SLAC National Accelerator Lab., Menlo Park, CA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1463389
- Alternate Identifier(s):
- OSTI ID: 1460916
- Grant/Contract Number:
- AC02-76SF00515; FI 575/13-1; FI 575/7-3; SC0012376
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 149; Journal Issue: 3; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Holzmeier, Fabian, Wolf, T. J. A., Gienger, C., Wagner, I., Bozek, J., Nandi, S., Nicolas, C., Fischer, I., Guhr, M., and Fink, Reinhold F. Normal and resonant Auger spectroscopy of isocyanic acid, HNCO. United States: N. p., 2018.
Web. doi:10.1063/1.5030621.
Holzmeier, Fabian, Wolf, T. J. A., Gienger, C., Wagner, I., Bozek, J., Nandi, S., Nicolas, C., Fischer, I., Guhr, M., & Fink, Reinhold F. Normal and resonant Auger spectroscopy of isocyanic acid, HNCO. United States. https://doi.org/10.1063/1.5030621
Holzmeier, Fabian, Wolf, T. J. A., Gienger, C., Wagner, I., Bozek, J., Nandi, S., Nicolas, C., Fischer, I., Guhr, M., and Fink, Reinhold F. Thu .
"Normal and resonant Auger spectroscopy of isocyanic acid, HNCO". United States. https://doi.org/10.1063/1.5030621. https://www.osti.gov/servlets/purl/1463389.
@article{osti_1463389,
title = {Normal and resonant Auger spectroscopy of isocyanic acid, HNCO},
author = {Holzmeier, Fabian and Wolf, T. J. A. and Gienger, C. and Wagner, I. and Bozek, J. and Nandi, S. and Nicolas, C. and Fischer, I. and Guhr, M. and Fink, Reinhold F.},
abstractNote = {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.},
doi = {10.1063/1.5030621},
journal = {Journal of Chemical Physics},
number = 3,
volume = 149,
place = {United States},
year = {2018},
month = {7}
}
Web of Science
Figures / Tables:

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