Holland, David MP;
Suchan, Jiří;
Janoš, Jiří;
Bacellar, Camila;
Leroy, Ludmila;
Barillot, Thomas R;
Longetti, Luca;
... Ingle, Rebecca A; + view all
(2024)
Deconvolution of the X-ray absorption spectrum
of trans-1,3-butadiene with resonant Auger
spectroscopy.
Physical Chemistry Chemical Physics
10.1039/d4cp00053f.
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Abstract
High-resolution carbon K-edge X-ray photoelectron, X-ray absorption, non-resonant and resonant Auger spectra are presented of gas phase trans-1,3-butadiene alongside a detailed theoretical analysis utilising nuclear ensemble approaches and vibronic models to simulate the spectroscopic observables. The resonant Auger spectra recorded across the first pre-edge band reveal a complex evolution of different electronic states which remain relatively well-localised on the edge or central carbon sites. The results demonstrate the sensitivity of the resonant Auger observables to the weighted contributions from multiple electronic states. The gradually evolving spectral features can be accurately and feasibly simulated within nuclear ensemble methods and interpreted with the population analysis.
| Type: | Article |
|---|---|
| Title: | Deconvolution of the X-ray absorption spectrum of trans-1,3-butadiene with resonant Auger spectroscopy |
| Location: | England |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/d4cp00053f |
| Publisher version: | https://doi.org/10.1039/d4cp00053f |
| Language: | English |
| Additional information: | © The Author(s), 2024. This is an open access article distributed in accordance with the Creative Commons Attribution Non Commercial (CC BY-NC 3.0) license, which permits others to distribute, remix, adapt, build upon this work non-commercially, and license their derivative works on different terms, provided the original work is properly cited, appropriate credit is given, any changes made indicated, and the use is non-commercial. See: http://creativecommons.org/licenses/by-nc/3.0/. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS 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 |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10190297 |
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