학술논문
Simulation of photo-excited adenine in water with a hierarchy of equations of motion approach.
Document Type
Article
Source
Subject
*PHOTOEXCITATION
*EQUATIONS of motion
*ADENINE
*GROUND state (Quantum mechanics)
*BASE pairs
*ULTRAVIOLET spectra
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Language
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 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. [ABSTRACT FROM AUTHOR]