| Download | - View final version: Carbon K-edge x-ray emission spectroscopy of gas phase ethylenic molecules (PDF, 1.3 MiB)
- View supplementary information: Carbon K-edge x-ray emission spectroscopy of gas phase ethylenic molecules (PDF, 823 KiB)
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| DOI | Resolve DOI: https://doi.org/10.1088/1361-6455/ac4e66 |
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| Author | Search for: Ingle, R. A.ORCID identifier: https://orcid.org/0000-0002-0566-3407; Search for: Banerjee, A.; Search for: Bacellar, C.; Search for: Barillot, T. R.; Search for: Longetti, L.; Search for: Coreno, M.; Search for: de Simone, M.ORCID identifier: https://orcid.org/0000-0002-9491-0173; Search for: Zuccaro, F.; Search for: Poletto, L.; Search for: Miotti, P.; Search for: Röder, A.; Search for: Stolow, A.ORCID identifier: https://orcid.org/0000-0002-8447-3678; Search for: Schuurman, M. S.; Search for: Odelius, M.ORCID identifier: https://orcid.org/0000-0002-7023-2486; Search for: Chergui, M. |
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| Funder | Search for: Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung; Search for: Carl Tryggers Stiftelse för Vetenskaplig Forskning; Search for: H2020 Marie Skłodowska-Curie Actions; Search for: Vetenskapsrådet |
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| Format | Text, Article |
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| Subject | X-ray emission; spectroscopy; X-ray spectroscopy; quantum chemistry |
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| Abstract | We report on the C K-edge x-ray absorption spectra and the resonant (RXES) and non-resonant (NXES) x-ray emission spectra of ethylene, allene and butadiene in the gas phase. The RXES and NXES show clear differences for the different molecules. Overall both types of spectra are more structured for ethylene and allene, than for butadiene. Using density functional theory–restricted open shell configuration interaction single calculations, we simulate the spectra with remarkable agreement with the experiment. We identify the spectral features as being due to transitions involving localised 1s orbitals. For allene, there are distinct spectral bands that reflect transitions predominantly from either the central or terminal carbon atoms. These results are discussed in the context of ultrafast x-ray studies aimed at detecting the passage through conical intersections in polyatomic molecules. |
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| Publication date | 2022-02-28 |
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| Publisher | IOP Publishing |
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| Language | English |
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| Peer reviewed | Yes |
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| NRC publication | This is a non-NRC publication"Non-NRC publications" are publications authored by NRC employees prior to their employment by NRC. |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 9884dfc8-73f6-4f6e-be62-1c19f61c8a49 |
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| Record created | 2023-07-18 |
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| Record modified | 2023-08-11 |
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