Jahn–Teller effects in initial and final states: high-resolution X-ray absorption, photoelectron and Auger spectroscopy of allene. Issue 9 (17th February 2023)

• Record Type: Journal Article
• Authors: Muchova, Eva; Hollas, Daniel; Holland, David M. P.; Bacellar, Camila; Leroy, Ludmila; Barillot, Thomas R.; Longetti, Luca; Coreno, Marcello; de Simone, Monica; Grazioli, Cesare; Chergui, Majed; Ingle, Rebecca A.
• Is Part Of: Physical chemistry chemical physics. Volume 25:Issue 9(2023)
• Page Start: 6733
• Page End: 6745
• Publication Date: 2023-02-17
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d2cp05299g
• Languages: English
• ISSNs: 1463-9076

Abstract

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. 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.