期刊
JOURNAL OF CHEMICAL PHYSICS
卷 139, 期 22, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4837237
关键词
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资金
- [SFB677]
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). (C) 2013 AIP Publishing LLC.
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