| Trans-cis photoisomerization of azobenzene by n →π^＊ excitation： A semiclassical dynamics study |
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| 作者姓名： | Shuai Yuan ;Wei Feng Wu ;Yusheng Dou ;Jian She Zhao |
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| 作者单位： | a Institute of Computational Chemistry, Chongqing University of Posts and Telecommunications, Chongqing 400065, China;b Department of Chemistry, Northwest University, Xi'an 710069, China;c Department of Physical Sciences, Nicholls State University, LA 70310, USA |
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| 基金项目： | Acknowledgments This work was supported by the National Natural Science Foundation of China （No. 20773168）, Natural Science Foundation Project of CQ CSTC （No. 2006BB2367 and 2006BB5368） and Project of Science Technology Foundation of Chongqing Education Committee （No. KJ070506）. |
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| 摘 要： | A realistic dynamics simulation study is reported for the trans-cis photoisomerization of azobenzene triggered by the n →π^＊ excitation and the results show that the formation ofcis isomer follows the rotational motion around the N=N bond. The simulation find that the CNN bond angle bending vibrations also play a significant role in the vibronic coupling between the HOMO and LUMO, which essentially leads a nonadiabatic transition of the molecule to the electronic ground state.
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| 关 键 词： | 偶氮苯 光异构化 模拟试验 动力学 |
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