Dijkstra, AG orcid.org/0000-0003-2298-4736 and Prokhorenko, VI orcid.org/0000-0002-1363-2213 (2017) Simulation of photo-excited adenine in water with a hierarchy of equations of motion approach. Journal of Chemical Physics, 147 (6). 064102. ISSN 0021-9606
Abstract
We present a theoretical method to simulate the electronic dynamics and two-dimensional ultraviolet spectra of the nucleobase adenine in water. The method is an extension of the hierarchy of equation of motion approach to treat a model with one or more conical intersections. The application to adenine shows that a two-level model with a direct conical intersection between the optically bright state and the ground state, generating a hot ground state, is not consistent with experimental observations. This supports a three-level model for the decay of electronically excited adenine in water as was previously proposed in [Prokhorenko et al., J. Phys. Chem. Lett. 7, 4445 (2016)].
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © The Authors 2017. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Dijkstra, AG and Prokhorenko, VI (2017) Simulation of photo-excited adenine in water with a hierarchy of equations of motion approach. Journal of Chemical Physics, 147 (6). 064102, and may be found at https://doi.org/10.1063/1.4997433. Uploaded in accordance with the publisher's self-archiving policy. |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) > Physical Chemistry (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 27 Jul 2017 11:15 |
Last Modified: | 13 Dec 2024 15:17 |
Status: | Published |
Publisher: | American Institute of Physics |
Identification Number: | 10.1063/1.4997433 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:119533 |