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  5. Nonadiabatic trajectory surface hopping for photochemical reaction of o-nitrophenol in the low-lying

Nonadiabatic trajectory surface hopping for photochemical reaction of o-nitrophenol in the low-lying

来源 :第14届全国化学动力学会议 | 被引量 : 0次 | 上传用户：slgull
【摘 要】
：
We developed nonadiabatic trajectory surface hopping algorithm without calculating nonadiabatic coupling vector for nonadiabatic processes involving in singlet excited states[1],and plus calculating s
【作 者】
：
Chao Xu Le Yu Chaoyuan Zhu Jian-Guo Yu 
【机 构】
：
College of Chemistry,Beijing Normal University,Beijing 100875 China
【出 处】
：
第14届全国化学动力学会议
【发表日期】
：
2015年7期
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We developed nonadiabatic trajectory surface hopping algorithm without calculating nonadiabatic coupling vector for nonadiabatic processes involving in singlet excited states[1],and plus calculating spin-orbital coupling we extend this method to deal with intersystem crossing for nonadiabatic processes involving in both singlet and triplet excited states.
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