University of Oulu

Wasowicz, T. J., Ljubić, I., Kivimäki, A., & Richter, R. (2022). Core–shell excitation of isoxazole at the C, N, and O K-edges – an experimental NEXAFS and theoretical TD-DFT study. Physical Chemistry Chemical Physics, 24(32), 19302–19313.

Core–shell excitation of isoxazole at the C, N, and O K-edges : an experimental NEXAFS and theoretical TD-DFT study

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Author: Wasowicz, T. J.1; Ljubić, I.2; Kivimäki, A.3,4;
Organizations: 1Division of Complex Systems Spectroscopy, Institute of Physics and Applied Computer Science, Faculty of Applied Physics and Mathematics, Gdansk University of Technology, ul. G. Narutowicza 11/122, 80-233 Gdańsk, Poland
2Department of Physical Chemistry, Ruđer Bošković Institute, Bijenička cesta 54, HR-10000 Zagreb, Croatia
3MAX IV Laboratory, Lund University, P.O. Box 118, 22100 Lund, Sweden
4Nano and Molecular Systems Research Unit, University of Oulu, P.O. Box 3000, 90014 Oulu, Finland
5Elettra – Sincrotrone Trieste, Area Science Park Basovizza, 34149 Trieste, Italy
Format: article
Version: accepted version
Access: open
Online Access: PDF Full Text (PDF, 1.3 MB)
Persistent link:
Language: English
Published: Royal Society of Chemistry, 2022
Publish Date: 2023-08-01


The near-edge X-ray absorption fine structure (NEXAFS) spectra of the gas-phase isoxazole molecule have been measured by collecting total ion yields at the C, N, and O K‐edges. The spectral structures have been interpreted using time-dependent density functional theory (TD‐DFT) with the short-range corrected SRC2-BLYP exchange‐correlation functional. Experimental and calculated energies of core excitations are generally in good agreement, and the nature of observed core-excitation transitions has been elucidated. The experimental C 1s, N 1s, and O 1s core electron binding energies (CEBEs) have additionally been estimated from another yield measurement where the neutral fragments in high-Rydberg (HR) states were ionized by the electric field. For comparison, theoretical CEBEs have been calculated at the ΔM06‐2X//mixed basis set level. We have also calculated the vibrationally resolved spectra pertaining to the lowest C 1s and N 1s core-excited roots in the Franck-Condon-Herzberg-Teller (FCHT) approximation. These spectra correlate well with the observed spectral features and have proven useful in resolving certain ambiguities in the assignment of the low-lying C 1s NEXAFS bands.

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Series: PCCP. Physical chemistry chemical physics
ISSN: 1463-9076
ISSN-E: 1463-9084
ISSN-L: 1463-9076
Volume: 24
Issue: 32
Pages: 19302 - 19313
DOI: 10.1039/d2cp02366k
Type of Publication: A1 Journal article – refereed
Field of Science: 116 Chemical sciences
114 Physical sciences
Funding: We are grateful to the Elettra Sincrotrone Trieste for providing beamtime no. 20155267. The stay of T. J. W. at Elettra was financially supported by COST Action CM1204 XLIC (COST-STSM-CM1204-32611). The assistance of the staff of the Sincrotrone Trieste is also gratefully acknowledged. This work was supported in part by the Croatian Science Foundation under the project number IP-2020-02-9932. I. Lj gratefully acknowledges the computational time at the Isabella cluster ( administered by the University of Zagreb Computing Center (SRCE).
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