Taylor, MP;
Worth, GA;
(2018)
Vibronic coupling model to calculate the photoelectron spectrum of phenol.
Chemical Physics
10.1016/j.chemphys.2018.06.017.
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Abstract
The photoelectron spectrum for the two lowest ionisation bands of phenol has been simulated using quantum dynamic methods. A vibronic coupling Hamiltonian was set up consisting of seven vibrational modes and the first two ionised states. Parameters for the model are obtained by fitting adiabatic surfaces to a series of points calculated using ab initio methods. Such a model allows non-adiabatic couplings between the states to be included. CASSCF calculations used in this work provide reliable quantum chemical information for the model and the calculated photoelectron spectrum shows good agreement to experiment. The vibrational fine structure of both bands are reassessed and different assignments to those previously reported are detailed. The existence of a conical intersection between the ionised states is reported and its role in the dynamics of phenol upon ionisation is examined.
| Type: | Article |
|---|---|
| Title: | Vibronic coupling model to calculate the photoelectron spectrum of phenol |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.chemphys.2018.06.017 |
| Publisher version: | https://doi.org/10.1016/j.chemphys.2018.06.017 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices 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.ucl.ac.uk/id/eprint/10053415 |
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