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  Simulation of photo-excited adenine in water with a hierarchy of equations of motion approach

Dijkstra, A. G., & Prokhorenko, V. (2017). Simulation of photo-excited adenine in water with a hierarchy of equations of motion approach. The Journal of Chemical Physics, 147(6): 064102. doi:10.1063/1.4997433.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0001-9E66-B Version Permalink: https://hdl.handle.net/21.11116/0000-0004-93B0-E
Genre: Journal Article

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 Creators:
Dijkstra, A. G.1, Author
Prokhorenko, V.2, Author           
Affiliations:
1University of Leeds, School of Chemistry and School of Physics and Astronomy, ou_persistent22              
2Miller Group, Atomically Resolved Dynamics Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_1938288              

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 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 equations 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 the work of V. I. Prokhorenko et al. [J. Phys. Chem. Lett. 7, 4445 (2016)].

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Language(s): eng - English
 Dates: 2017-05-122017-07-242017-08-082017-08-14
 Publication Status: Issued
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 Rev. Type: Peer
 Identifiers: DOI: 10.1063/1.4997433
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Project name : A.G.D. thanks Jason Biggs and Tatsushi Ikeda for helpful discussions. During the initial stages of this work, A.G.D. was supported by a Marie Curie International Incoming Fellowship within the 7th European Community Framework Programme (Grant No. 627864). Some of this work was undertaken on ARC2, part of the High Performance Computing facilities at the University of Leeds, UK. Simulation data are available at https://doi.org/10.5518/191.
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Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 147 (6) Sequence Number: 064102 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226