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| 001 | 611415 | ||
| 005 | 20250715170948.0 | ||
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| 100 | 1 | _ | |a Mayer, Dennis |0 P:(DE-H253)PIP1087484 |b 0 |e Corresponding author |
| 245 | _ | _ | |a X-Ray Photoelectron and NEXAFS Spectroscopy of Thionated Uracils in the Gas Phase |
| 260 | _ | _ | |a Melville, NY |c 2024 |b American Institute of Physics |
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| 500 | _ | _ | |a Grants that were put in the acknowledgements of the paper but not found in the mask (in case these need to be included here):- Lichtenbergprofessur- BMBF Verbundforschungsprojekt 05K19IP1- DFG grants GU 1478/1-1 and SA 547/17-1- experiment proposals 20200549 and 20211636 for the experiments done at the synchrotron SOLEIL |
| 520 | _ | _ | |a We present a comprehensive, combined experimental and theoretical study of the core-level photoelectron and near-edge x-ray absorption fine structure (NEXAFS) spectra of 2-thiouracil, 4-thiouracil, and 2,4-dithiouracil at the oxygen 1s, nitrogen 1s, carbon 1s, and the sulfur 2s and 2p edges. X-ray photoelectron spectra were calculated using equation-of-motion coupled-cluster theory (EOM-CCSD), and NEXAFS spectra were calculated using algebraic diagrammatic construction and EOM-CCSD. For the main peaks at O and N 1s as well as the S 2s edge, we find a single photoline. The S 2p spectra show a spin–orbit splitting of 1.2 eV with an asymmetric vibrational line shape. We also resolve the correlation satellites of these photolines. For the carbon 1s photoelectrons, we observe a splitting on the eV scale, which we can unanimously attribute to specific sites. In the NEXAFS spectra, we see very isolated pre-edge features at the oxygen 1s edge; the nitrogen edge, however, is very complex, in contrast to the XPS findings. The C 1s edge NEXAFS spectrum shows site-specific splitting. The sulfur 2s and 2p spectra are dominated by two strong pre-edge transitions. The S 2p spectra show again the spin–orbit splitting of 1.2 eV. |
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