Issue 21, 2024

Deconvolution of the X-ray absorption spectrum of trans-1,3-butadiene with resonant Auger spectroscopy

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.

Graphical abstract: Deconvolution of the X-ray absorption spectrum of trans-1,3-butadiene with resonant Auger spectroscopy

Supplementary files

Article information

Article type
Paper
Submitted
05 1 2024
Accepted
07 3 2024
First published
25 3 2024
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2024,26, 15130-15142

Deconvolution of the X-ray absorption spectrum of trans-1,3-butadiene with resonant Auger spectroscopy

D. M. P. Holland, J. Suchan, J. Janoš, C. Bacellar, L. Leroy, T. R. Barillot, L. Longetti, M. Coreno, M. de Simone, C. Grazioli, M. Chergui, E. Muchová and R. A. Ingle, Phys. Chem. Chem. Phys., 2024, 26, 15130 DOI: 10.1039/D4CP00053F

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