Core–shell excitation of isoxazole at the C, N, and O K-edges : an experimental NEXAFS and theoretical TD-DFT study
Wasowicz, T. J.; Ljubić, I.; Kivimäki, A.; Richter, R. (2022-08-01)
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. https://doi.org/10.1039/D2CP02366K
© the Owner Societies 2022.
https://rightsstatements.org/vocab/InC/1.0/
https://urn.fi/URN:NBN:fi-fe202301112317
Tiivistelmä
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 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.
Kokoelmat
- Avoin saatavuus [31941]