Jahn-Teller effects in initial and final states: high-resolution X-ray absorption, photoelectron and Auger spectroscopy of allene.
Phys Chem Chem Phys
; 25(9): 6733-6745, 2023 Mar 01.
Article
in En
| MEDLINE
| ID: mdl-36799466
ABSTRACT
Carbon K-edge resonant Auger spectra of gas-phase allene following excitation of the pre-edge 1s â 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.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
Phys Chem Chem Phys
Journal subject:
BIOFISICA
/
QUIMICA
Year:
2023
Type:
Article
Affiliation country:
Czech Republic