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Jahn-Teller effects in initial and final states: high-resolution X-ray absorption, photoelectron and Auger
Eva Muchova1, Daniel Hollas2, David M P Holland3
1Department of Physical Chemistry, University of Chemistry and Technology, Technická 5, 166 28 Prague, Czech Republic.
Abstract:
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.
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