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Title: Approximate photochemical dynamics of azobenzene with reactive force fields

We have fitted reactive force fields of the ReaxFF type to the ground and first excited electronic states of azobenzene, using global parameter optimization by genetic algorithms. Upon coupling with a simple energy-gap transition probability model, this setup allows for completely force-field-based simulations of photochemical cis→trans- and trans→cis-isomerizations of azobenzene, with qualitatively acceptable quantum yields. This paves the way towards large-scale dynamics simulations of molecular machines, including bond breaking and formation (via the reactive force field) as well as photochemical engines (presented in this work)
Authors:
;  [1]
  1. Institute for Physical Chemistry, Christian-Albrechts-University, Olshausenstr. 40, 24098 Kiel (Germany)
Publication Date:
OSTI Identifier:
22220235
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 22; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ENERGY GAP; EXCITED STATES; GROUND STATES; ISOMERIZATION; ORGANIC COMPOUNDS; PROBABILITY; REACTION KINETICS; SIMULATION