Nonadiabatic dynamics simulations of photoexcited urocanic acid

Tuna, Deniz; Spörkel, Lasse; Barbatti, Mario; Thiel, Walter

doi:10.1016/j.chemphys.2018.09.036

Nonadiabatic dynamics simulations of photoexcited urocanic acid

Journal Article · Tue Sep 25 00:00:00 EDT 2018 · Chemical Physics

DOI:https://doi.org/10.1016/j.chemphys.2018.09.036· OSTI ID:1493586

Tuna, Deniz ^[1]; Spörkel, Lasse ^[2]; Barbatti, Mario ^[3]; Thiel, Walter ^[2]

Max-Planck-Institut fur Kohlenforschung, Mulheim an der Ruhr (Germany); Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
Max-Planck-Institut fur Kohlenforschung, Mulheim an der Ruhr (Germany)
Aix Marseille Univ., Marseille (France)

Urocanic acid (UA) is a UV filter found in human skin, which has been linked to photoimmunosuppression and the formation of skin cancer. Its UV-light-induced photoisomerization and radiationless deactivation mechanisms have been addressed previously by static calculations. In this paper, we present nonadiabatic trajectory-surface-hopping dynamics simulations of photoexcited UA using the semiempirical OM2/MRCI methodology and an adaptive-timestep algorithm. We have simulated almost 6000 trajectories, each for a simulation time of 1.6 ps, covering the entire conformational space of the E and Z isomers of both possible tautomers of the isolated neutral form of UA (overall 32 conformers). Here, the initial conditions for the excited-state dynamics were obtained from 1 ns ground-state dynamics simulations.

View Accepted Manuscript (DOE)

Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 1493586

Alternate ID(s):: OSTI ID: 23115361

Journal Information:: Chemical Physics, Journal Name: Chemical Physics Journal Issue: C Vol. 515; ISSN 0301-0104

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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