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

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

Muchova, Eva
•
Hollas, Daniel
•
Holland, David M. P.
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February 17, 2023
Physical Chemistry Chemical Physics

Carbon K-edge resonant Auger spectra of gas-phase allene following excitation of the pre-edge 1s -> pi* 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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Type
research article
DOI
10.1039/d2cp05299g
Web of Science ID

WOS:000936851900001

Author(s)
Muchova, Eva
Hollas, Daniel
Holland, David M. P.
Bacellar, Camila  
Leroy, Ludmila  
Barillot, Thomas R.
Longetti, Luca  
Coreno, Marcello
de Simone, Monica
Grazioli, Cesare
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Date Issued

2023-02-17

Publisher

ROYAL SOC CHEMISTRY

Published in
Physical Chemistry Chemical Physics
Volume

25

Issue

9

Start page

6733

End page

6745

Subjects

Chemistry, Physical

•

Physics, Atomic, Molecular & Chemical

•

Chemistry

•

Physics

•

ionization energies

•

quantum-chemistry

•

helical orbitals

•

excited-states

•

carbon 1s

•

k-edge

•

electron

•

shell

•

photoionization

•

spectrum

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LSU  
Available on Infoscience
March 27, 2023
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/196543
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