TY  - INPR
A1  - Petersen, Jens
A1  - Lindner, Joachim O.
A1  - Mitric, Roland
T1  - Ultrafast Photodynamics of Glucose
T2  - Journal of Physical Chemistry B
N2  - We have investigated the photodynamics of \(\beta\)-D-glucose employing our field-induced surface hopping method (FISH), which allows us to simulate the coupled electron-nuclear dynamics, including explicitly nonadiabatic effects and light-induced excitation. Our results reveal that from the initially populated S\(_{1}\) and S\(_{2}\) states, glucose returns nonradiatively to the ground state within about 200 fs. This takes place mainly via conical intersections (CIs) whose geometries
in most cases involve the elongation of a single O-H bond, while in some instances ring-opening due to dissociation of a C-O bond is observed. Experimentally, excitation to a distinct excited electronic state is improbable due to the presence of a dense manifold of states bearing similar oscillator strengths. Our FISH simulations explicitly including a UV laser pulse of 6.43 eV photon energy reveals that after initial excitation the population is almost equally spread over several close-lying electronic states. This is followed by a fast nonradiative decay on the time scale of 100-200 fs, with the final return to the ground state proceeding via the S\(_{1}\) state through the same types of CIs as observed in the field-free simulations.
KW  - photodynamics
KW  - nonadiabatic dynamics
KW  - conical intersections
KW  - carbohydrates
Y1  - 2018
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-159155
N1  - This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in Journal of Physical Chemistry, copyright © American Chemical Society after peer review. To access the final edited and published work see doi:10.1021/acs.jpcb.7b08602
ER  -