Issue 9, 2023

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

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
11 Nov. 2022
Accepted
24 Janv. 2023
First published
17 Febr. 2023
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2023,25, 6733-6745

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

E. Muchova, D. Hollas, D. M. P. Holland, C. Bacellar, L. Leroy, T. R. Barillot, L. Longetti, M. Coreno, M. de Simone, C. Grazioli, M. Chergui and R. A. Ingle, Phys. Chem. Chem. Phys., 2023, 25, 6733 DOI: 10.1039/D2CP05299G

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