TY  - JOUR
SN  - 1463-9076
TI  - Deconvolution of the X-ray absorption spectrum
of trans-1,3-butadiene with resonant Auger
spectroscopy
N1  - © 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/.
ID  - discovery10190297
AV  - public
N2  - 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.
PB  - Royal Society of Chemistry (RSC)
UR  - https://doi.org/10.1039/d4cp00053f
JF  - Physical Chemistry Chemical Physics
A1  - Holland, David MP
A1  - Suchan, Ji?í
A1  - Jano?, Ji?í
A1  - Bacellar, Camila
A1  - Leroy, Ludmila
A1  - Barillot, Thomas R
A1  - Longetti, Luca
A1  - Coreno, Marcello
A1  - de Simone, Monica
A1  - Grazioli, Cesare
A1  - Chergui, Majed
A1  - Muchová, Eva
A1  - Ingle, Rebecca A
Y1  - 2024/03/25/
ER  -