Skip to main content

Lund University Publications

LUND UNIVERSITY LIBRARIES

Normal and resonant Auger spectroscopy of isocyanic acid, HNCO

Holzmeier, F. ; Wolf, T. J.A. ; Gienger, C. ; Wagner, I. ; Bozek, J. ; Nandi, S. LU ; Nicolas, C. ; Fischer, I. ; Gühr, M. and Fink, R. F. (2018) In Journal of Chemical Physics 149(3).
Abstract

In this paper, 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... (More)

In this paper, 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.

(Less)
Please use this url to cite or link to this publication:
author
; ; ; ; ; ; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
149
issue
3
article number
034308
publisher
American Institute of Physics (AIP)
external identifiers
  • pmid:30037265
  • scopus:85050187287
ISSN
0021-9606
DOI
10.1063/1.5030621
language
English
LU publication?
yes
id
9200b1ef-5f9e-420d-9474-b860aabff8bb
date added to LUP
2018-08-20 10:53:41
date last changed
2024-05-27 15:16:44
@article{9200b1ef-5f9e-420d-9474-b860aabff8bb,
  abstract     = {{<p>In this paper, 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 CO<sub>2</sub> 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.</p>}},
  author       = {{Holzmeier, F. and Wolf, T. J.A. and Gienger, C. and Wagner, I. and Bozek, J. and Nandi, S. and Nicolas, C. and Fischer, I. and Gühr, M. and Fink, R. F.}},
  issn         = {{0021-9606}},
  language     = {{eng}},
  month        = {{07}},
  number       = {{3}},
  publisher    = {{American Institute of Physics (AIP)}},
  series       = {{Journal of Chemical Physics}},
  title        = {{Normal and resonant Auger spectroscopy of isocyanic acid, HNCO}},
  url          = {{http://dx.doi.org/10.1063/1.5030621}},
  doi          = {{10.1063/1.5030621}},
  volume       = {{149}},
  year         = {{2018}},
}