Experimental and theoretical near-edge x-ray-absorption fine-structure studies of ${\mathrm{NO}}^{+}$

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Experimental and theoretical near-edge x-ray-absorption fine-structure studies of ${NO}^{+}$

Rebecka Lindblad, Ludvig Kjellsson, Emiliano De Santis, Vicente Zamudio-Bayer, Bernd von Issendorff, Stacey L. Sorensen, J. Tobias Lau, Weijie Hua, Vincenzo Carravetta, Jan-Erik Rubensson, Hans Ågren, and Rafael C. Couto

Phys. Rev. A 106, 042814 – Published 21 October 2022

Abstract

Experimental near-edge x-ray-absorption fine-structure (NEXAFS) spectra of the nitrosonium ${NO}^{+}$ ion are presented and theoretically analyzed. While neutral NO has an open shell, the cation is a closed-shell species, which for NEXAFS leads to the simplicity of a closed-shell spectrum. Compared to neutral NO, the electrons in the cation experience a stronger Coulomb potential, which introduces a shift of the ionization potential towards higher energies, a depletion of intensity in a large interval above the $π^{*}$ resonance, and a shift of the $σ^{*}$ resonance from the continuum to below the ionization threshold. NEXAFS features at the nitrogen and oxygen $K$ edges of ${NO}^{+}$ are compared, as well as NEXAFS features at the nitrogen edges of the isoelectronic closed-shell species ${NO}^{+}, N_{2}$ , and $N_{2} H^{+}$ .

Received 10 July 2022
Accepted 3 October 2022

DOI:https://doi.org/10.1103/PhysRevA.106.042814

Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI. Funded by Bibsam.

Published by the American Physical Society

Physics Subject Headings (PhySH)

Electronic structure of atoms & molecules

Ions Molecules

Molecule trapping & guiding Quantum chemistry methods X-ray absorption spectroscopy

Atomic, Molecular & Optical

Authors & Affiliations

Rebecka Lindblad ^1,2,3,*, Ludvig Kjellsson ^4,5, Emiliano De Santis ⁴, Vicente Zamudio-Bayer ³, Bernd von Issendorff ⁶, Stacey L. Sorensen ², J. Tobias Lau ^3,6, Weijie Hua ⁷, Vincenzo Carravetta ⁸, Jan-Erik Rubensson ⁴, Hans Ågren ⁴, and Rafael C. Couto ^9,†

¹Inorganic Chemistry, Department of Chemistry, Ångström Laboratory, Uppsala University, SE-75121 Uppsala, Sweden
²Department of Physics, Lund University, Box 118, S-22100 Lund, Sweden
³Abteilung für Hochempfindliche Röntgenspektroskopie, Helmholtz-Zentrum Berlin für Materialien und Energie, Albert-Einstein-Strasse 15, 12489 Berlin, Germany
⁴Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20 Uppsala, Sweden
⁵European XFEL GmbH, Holzkoppel 4, 22869 Schenefeld, Germany
⁶Physikalisches Institut, Albert-Ludwigs-Universität Freiburg, Hermann-Herder-Strasse 3, 79104 Freiburg, Germany
⁷MIIT Key Laboratory of Semiconductor Microstructure and Quantum Sensing, Department of Applied Physics, School of Science, Nanjing University of Science and Technology, Nanjing 210094, China
⁸IPCF-CNR, via Moruzzi 1, 56124 Pisa, Italy
⁹Division of Theoretical Chemistry and Biology, School of Chemistry, Biotechnology and Health, Royal Institute of Technology, SE-106 91 Stockholm, Sweden

^*rebecka.lindblad@physics.uu.se
^†rcc@kth.se

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Vol. 106, Iss. 4 — October 2022

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Physical Review A

covering atomic, molecular, and optical physics and quantum information

Experimental and theoretical near-edge x-ray-absorption fine-structure studies of ${NO}^{+}$

Rebecka Lindblad, Ludvig Kjellsson, Emiliano De Santis, Vicente Zamudio-Bayer, Bernd von Issendorff, Stacey L. Sorensen, J. Tobias Lau, Weijie Hua, Vincenzo Carravetta, Jan-Erik Rubensson, Hans Ågren, and Rafael C. Couto

Phys. Rev. A 106, 042814 – Published 21 October 2022

Abstract

Physics Subject Headings (PhySH)

Authors & Affiliations

Article Text

References

Issue

Physical Review A

covering atomic, molecular, and optical physics and quantum information

Experimental and theoretical near-edge x-ray-absorption fine-structure studies of NO+

Rebecka Lindblad, Ludvig Kjellsson, Emiliano De Santis, Vicente Zamudio-Bayer, Bernd von Issendorff, Stacey L. Sorensen, J. Tobias Lau, Weijie Hua, Vincenzo Carravetta, Jan-Erik Rubensson, Hans Ågren, and Rafael C. Couto

Phys. Rev. A 106, 042814 – Published 21 October 2022

Abstract

Physics Subject Headings (PhySH)

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Article Text

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Experimental and theoretical near-edge x-ray-absorption fine-structure studies of ${NO}^{+}$