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

Dijkstra, A. G.; Prokhorenko, V.

doi:10.1063/1.4997433

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

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Prokhorenko, V.
Miller Group, Atomically Resolved Dynamics Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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Citation

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.

Cite as: https://hdl.handle.net/21.11116/0000-0001-9E66-B

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)].