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.

Centre for Computational Chemistry School of Chemistry University of Bristol Bristol BS8 1TS UK

Daresbury Laboratory Daresbury Warrington Cheshire WA4 4AD UK

Department of Chemistry 20 Gordon Street London WC1H 0AJ UK

Department of Physical Chemistry University of Chemistry and Technology Technická 5 166 28 Prague Czech Republic

IOM CNR Istituto Officina dei Materiali 34149 Trieste Italy

ISM CNR Istituto di Struttura dei Materiali LD2 Unit 34149 Trieste Italy

Laboratoire de Spectroscopie Ultrarapide Ecole Polytechnique Fédérale de Lausanne ISIC FSB CH 1015 Lausanne Switzerland

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