Christopoulou, G;
Tran, T;
Worth, GA;
(2021)
Direct nonadiabatic quantum dynamics simulations of the photodissociation of phenol.
Physical Chemistry Chemical Physics
10.1039/d1cp01843d.
(In press).
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Abstract
Gaussian wavepacket methods are becoming popular for the investigation of nonadiabatic molecular dynamics. In the present work, a recently developed efficient algorithm for the Direct Dynamics variational Multi-Configurational Gaussian (DD-vMCG) method has been used to describe the multidimensional photodissociation dynamics of phenol including all degrees of freedom. Full-dimensional quantum dynamic calculations including for the first time six electronic states (1ππ, 11ππ*, 11πσ*, 21πσ*, 21ππ*, 31ππ*), along with a comparison to an existing analytical 4-state model for the potential energy surfaces are presented. Including the fifth singlet excited state is shown to have a significant effect on the nonadiabatic photodissociation of phenol to the phenoxyl radical and hydrogen atom. State population and flux analysis from the DD-vMCG simulations of phenol provided further insights into the decay mechanism, confirming the idea of rapid relaxation to the ground state through the 1ππ/11πσ* conical intersection.
| Type: | Article |
|---|---|
| Title: | Direct nonadiabatic quantum dynamics simulations of the photodissociation of phenol |
| Location: | England |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/d1cp01843d |
| Publisher version: | https://doi.org/110.1039/d1cp01843d |
| Language: | English |
| Additional information: | This is an open access article under the Attribution-NonCommercial 3.0 Unported (CC BY-NC 3.0) |
| 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.ucl.ac.uk/id/eprint/10136624 |
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