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

Muchova, EvaHollas, DanielHolland, David M. P.Bacellar, CamilaLeroy, LudmilaBarillot, Thomas R.Longetti, LucaCoreno, Marcellode Simone, MonicaGrazioli, CesareChergui, MajedIngle, Rebecca A.2023-03-272023-03-272023-03-272023-02-1710.1039/d2cp05299ghttps://infoscience.epfl.ch/handle/20.500.14299/196543WOS:000936851900001Carbon 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.Chemistry, PhysicalPhysics, Atomic, Molecular & ChemicalChemistryPhysicsionization energiesquantum-chemistryhelical orbitalsexcited-statescarbon 1sk-edgeelectronshellphotoionizationspectrumJahn-Teller effects in initial and final states: high-resolution X-ray absorption, photoelectron and Auger spectroscopy of allenetext::journal::journal article::research article