Jahn–Teller effects in initial and final states: high-resolution X-ray absorption, photoelectron and Auger spectroscopy of allene
Literature Information
Eva Muchova, Daniel Hollas, David M. P. Holland, Camila Bacellar, Ludmila Leroy, Thomas R. Barillot, Luca Longetti, Marcello Coreno, Monica de Simone, Cesare Grazioli, Majed Chergui, Rebecca A. Ingle
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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