AI Article Synopsis
- - High-resolution spectroscopic techniques, including X-ray photoelectron and Auger spectra, were used to analyze gas phase -1,3-butadiene, supported by theoretical models.
- - The resonant Auger spectra showed a complex progression of electronic states that localize around the carbon atoms, highlighting their unique contributions.
- - The study demonstrates that nuclear ensemble methods can effectively simulate and interpret the evolving spectral features through population analysis, enhancing understanding of the electronic behavior in -1,3-butadiene.
Article Abstract
High-resolution carbon K-edge X-ray photoelectron, X-ray absorption, non-resonant and resonant Auger spectra are presented of gas phase -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.
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