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research article
Jahn-Teller effects in initial and final states: high-resolution X-ray absorption, photoelectron and Auger spectroscopy of allene
February 17, 2023
Carbon K-edge resonant Auger spectra of gas-phase allene following excitation of the pre-edge 1s -> pi* 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.
Type
research article
Web of Science ID
WOS:000936851900001
Authors
Muchova, Eva
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Hollas, Daniel
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Holland, David M. P.
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•
•
Barillot, Thomas R.
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•
Coreno, Marcello
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de Simone, Monica
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Grazioli, Cesare
Publication date
2023-02-17
Publisher
Published in
Volume
25
Issue
9
Start page
6733
End page
6745
Peer reviewed
REVIEWED
Written at
EPFL
EPFL units
Available on Infoscience
March 27, 2023
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