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Core–shell excitation of isoxazole at the C, N, and O K-edges – an experimental NEXAFS and theoretical TD-DFT study
Abstract
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 DM06-2X//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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Authors (4)
-
Ivan Ljubić dr
-
Antti Kivimäki
-
Robert Richter
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- Publication version
- Accepted or Published Version
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- Copyright (the Owner Societies 2022)
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- Category:
- Articles
- Type:
- artykuły w czasopismach
- Published in:
-
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
no. 24,
pages 19302 - 19313,
ISSN: 1463-9076 - Language:
- English
- Publication year:
- 2022
- Bibliographic description:
- Wąsowicz T., Ljubić I., Kivimäki A., Richter R.: 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 -Vol. 24,iss. 32 (2022), s.19302-19313
- DOI:
- Digital Object Identifier (open in new tab) 10.1039/d2cp02366k
- Sources of funding:
-
- COST_FREE
- Verified by:
- Gdańsk University of Technology
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