Muchova, Eva;
Hollas, Daniel;
Holland, David MP;
Bacellar, Camila;
Leroy, Ludmila;
Barillot, Thomas R;
Longetti, Luca;
... Ingle, Rebecca A; + view all
(2023)
Jahn-Teller effects in initial and final states: high-resolution X-ray absorption, photoelectron and Auger spectroscopy of allene.
Physical Chemistry Chemical Physics
, 25
(9)
pp. 6733-6745.
10.1039/d2cp05299g.
Preview |
PDF
d2cp05299g.pdf - Published Version Download (1MB) | Preview |
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.
| Type: | Article |
|---|---|
| Title: | Jahn-Teller effects in initial and final states: high-resolution X-ray absorption, photoelectron and Auger spectroscopy of allene |
| Location: | England |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/d2cp05299g |
| Publisher version: | https://doi.org/10.1039/d2cp05299g |
| Language: | English |
| Additional information: | This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10165284 |
Archive Staff Only
 |
View Item |
