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

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

doi:10.1039/D2CP05299G

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

Eva Muchova,

^a Daniel Hollas,

^b David M. P. Holland,

^c Camila Bacellar,^d Ludmila Leroy,^d Thomas R. Barillot,^d Luca Longetti,

^d Marcello Coreno,^e Monica de Simone,

^f Cesare Grazioli,

^f Majed Chergui

^d and Rebecca A. Ingle

*^g

Author affiliations

* Corresponding authors

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

^b Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, UK

^c Daresbury Laboratory, Daresbury, Warrington, Cheshire WA4 4AD, UK

^d Laboratoire de Spectroscopie Ultrarapide, Ecole Polytechnique Fédérale de Lausanne, ISIC, FSB, CH-1015 Lausanne, Switzerland

^e ISM-CNR, Istituto di Struttura dei Materiali, LD2 Unit, 34149 Trieste, Italy

^f IOM-CNR, Istituto Officina dei Materiali, 34149 Trieste, Italy

^g Department of Chemistry, 20 Gordon Street, London, UK
E-mail: r.ingle@ucl.ac.uk

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.

This article is part of the themed collection: Ions, electrons, coincidences and dynamics: Festschrift for John H.D. Eland

Physical Chemistry Chemical Physics

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

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

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