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Carbon K-edge x-ray emission spectroscopy of gas phase ethylenic molecules

Ingle, RA; Banerjee, A; Bacellar, C; Barillot, TR; Longetti, L; Coreno, M; de Simone, M; ... Chergui, M; + view all (2022) Carbon K-edge x-ray emission spectroscopy of gas phase ethylenic molecules. Journal of Physics B: Atomic, Molecular and Optical Physics , 55 (4) , Article 044001. 10.1088/1361-6455/ac4e66. Green open access

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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.

Type: Article
Title: Carbon K-edge x-ray emission spectroscopy of gas phase ethylenic molecules
Open access status: An open access version is available from UCL Discovery
DOI: 10.1088/1361-6455/ac4e66
Publisher version: https://doi.org/10.1088/1361-6455/ac4e66
Language: English
Additional information: © 2022 IOP Publishing. Original content from this work may be used under the terms of the Creative Commons Attribution 4.0 licence (https://creativecommons.org/licenses/by/4.0/).
UCL classification: UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL
URI: https://discovery.ucl.ac.uk/id/eprint/10144825
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