Chiral conversion and periodical decay in bridged-azobenzene photoisomerization: an ab initio on-the-fly nonadiabatic dynamics simulation-Reference-Cited by-同舟云学术

Chiral conversion and periodical decay in bridged-azobenzene photoisomerization: an ab initio on-the-fly nonadiabatic dynamics simulation

Published:2016 Issue:46 Volume:6 Page:39542-39552
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Gao Wanqing¹²³⁴,Yu Le⁵⁶⁷²³,Zheng Xiaolei⁵⁶⁷²³,Lei Yibo⁵⁶⁷²³,Zhu Chaoyuan⁸⁹¹⁰¹¹¹²,Han Huixian¹²³⁴

Affiliation:

1. School of Physics

2. Northwest University

3. Xi'an

4. P. R. China

5. Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education

6. College of Chemistry & Materials Science

7. Shaanxi Key Laboratory of Physico-Inorganic Chemistry

8. Institute of Molecular Science

9. Department of Applied Chemistry, and Center for Interdisciplinary Molecular Science

10. National Chiao-Tung University

11. Hsinchu 300

12. Taiwan

Abstract

On-the-fly trajectory surface hopping dynamics simulations on the cis ↔ trans photoisomerization mechanisms of bridged-azobenzene upon S₁ excitation at the CASSCF level.

Funder

National Natural Science Foundation of China

National Chiao Tung University

Ministry of Science and Technology, Taiwan

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2016/RA/C6RA03788G

Reference41 articles.

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4. Probing the π → π* photoisomerization mechanism of cis-azobenzene by multi-state ab initio on-the-fly trajectory dynamics simulation

5. Trajectory-based nonadiabatic molecular dynamics without calculating nonadiabatic coupling in the avoided crossing case: trans ↔ cis photoisomerization in azobenzene

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