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  5. Nonadiabatic ab initio Molecular Dynamics of Photoisomerization in Bridged Azobenzene

Nonadiabatic ab initio Molecular Dynamics of Photoisomerization in Bridged Azobenzene

来源 :2012年理论与高性能计算化学国际会议(ICT-HPCC12) | 被引量 : 0次 | 上传用户：green7116aaa
【摘 要】
：
The photoisomerization mechanisms of bridged azobenzene are investigated by means of surface hopping dynamics simulations based on the Zhu-Nakamura theory.In the geometry optimizations and potential e
【作 者】
：
Ai-Hua Gao Bin Li Pei-Yu Zhang Ke-Li Han 
【机 构】
：
State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese A
【出 处】
：
2012年理论与高性能计算化学国际会议(ICT-HPCC12)
【发表日期】
：
2012年7期
【关键词】
：
bridged azobenzene surface hopping dynamics conical intersection photoisomerizat 
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The photoisomerization mechanisms of bridged azobenzene are investigated by means of surface hopping dynamics simulations based on the Zhu-Nakamura theory.In the geometry optimizations and potential energy surface calculations,four minimum-energy conical intersections between the ground state and the lowest excited state are found to play important roles in the trans-cis and cis-trans isomerization processes.
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