Probing the π → π* photoisomerization mechanism of trans-azobenzene by multi-state ab initio on-the-fly trajectory dynamics simulations

Chao Xu; Feng Long Gu; Chaoyuan Zhu

doi:10.1039/c8cp02767f

journal article Jan 01, 2018

Probing the π → π* photoisomerization mechanism of trans-azobenzene by multi-state ab initio on-the-fly trajectory dynamics simulations

Chao Xu

Feng Long Gu

Chaoyuan Zhu

Physical Chemistry Chemical Physics Vol. 20 No. 37 pp. 23885-23897 · Royal Society of Chemistry (RSC)

View at Publisher Save 10.1039/c8cp02767f

Abstract

Global nonadiabatic switching on-the-fly trajectory surface hopping simulations at the 5SA-CASSCF(6,6)/6-31G quantum level have been employed to probe the photoisomerization mechanism of trans-azobenzene upon ππ* excitation within four coupled singlet low-lying electronic states (S0, S1, S2, and S3).

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Details

Published: Jan 01, 2018
Vol/Issue: 20(37)
Pages: 23885-23897
License: View

Authors

C

Chao Xu

Key Laboratory of Theoretical Chemistry of Environment; Ministry of Education; School of Chemistry & Environment of South China Normal University; Guangzhou 51006; P. R. China

F

Feng Long Gu

Key Laboratory of Theoretical Chemistry of Environment; Ministry of Education; School of Chemistry & Environment of South China Normal University; Guangzhou 51006; P. R. China

C

Chaoyuan Zhu

Key Laboratory of Theoretical Chemistry of Environment; Ministry of Education; School of Chemistry & Environment of South China Normal University; Guangzhou 51006; P. R. China

Funding

National Natural Science Foundation of China Award: 21603174

Ministry of Science and Technology, Taiwan Award: MOST106-2113-M-009-016-MY3

Ministry of Education Award: 107W307

China Postdoctoral Science Foundation Award: 2017M612682

Cite This Article

Chao Xu, Feng Long Gu, Chaoyuan Zhu (2018). Probing the π → π* photoisomerization mechanism of trans-azobenzene by multi-state ab initio on-the-fly trajectory dynamics simulations. Physical Chemistry Chemical Physics, 20(37), 23885-23897. https://doi.org/10.1039/c8cp02767f

Probing the π → π* photoisomerization mechanism of trans-azobenzene by multi-state ab initio on-the-fly trajectory dynamics simulations

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