Jahn-Teller effects in initial and final states: high-resolution X-ray absorption, photoelectron and Auger spectroscopy of allene

Carbon K-edge resonant Auger spectra of gas-phase allene following excitation of the pre-edge 1s → π* transitions are presented and analysed with the support of EOM-CCSD/cc-pVTZ calculations. X-Ray absorption (XAS), X-ray photoelectron (XPS), valence band and non-resonant Auger spectra are also rean...

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Published in:Physical chemistry chemical physics : PCCP 2023-03, Vol.25 (9), p.6733-6745
Main Authors: Muchova, Eva, Hollas, Daniel, Holland, David M. P, Bacellar, Camila, Leroy, Ludmila, Barillot, Thomas R, Longetti, Luca, Coreno, Marcello, de Simone, Monica, Grazioli, Cesare, Chergui, Majed, Ingle, Rebecca A
Format: Article
Language:English
Subjects:
Allene
Jahn-Teller effect
Photoelectrons
Spectra
Valence band
X ray absorption
X ray photoelectron spectroscopy
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Summary:Carbon K-edge resonant Auger spectra of gas-phase allene following excitation of the pre-edge 1s → π* transitions are presented and analysed with the support of EOM-CCSD/cc-pVTZ calculations. X-Ray absorption (XAS), X-ray photoelectron (XPS), valence band and non-resonant Auger spectra are also reanalysed with a series of computational approaches. The results presented demonstrate the importance of including nuclear ensemble effects for simulating X-ray observables and as an effective strategy for capturing Jahn-Teller effects in spectra. Carbon K-edge resonant Auger spectra of gas-phase allene following excitation of the pre-edge 1s → π* transitions are presented and analysed with the support of EOM-CCSD/cc-pVTZ calculations.
ISSN:1463-9076
1463-9084
DOI:10.1039/d2cp05299g