Nonadiabatic molecular dynamic simulations for ultrafast photo-induced ring-opening and isomerization reactions of 2,2-diphenyl-2H-chromene

Wei He, Tianhe Yang, Yuechun Li,Yu Liu,Yibo Lei,Chaoyuan Zhu

Physical Chemistry Chemical Physics（2023）

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摘要

Potential energy surface profiles for ground state and the first excited-state of 2,2-diphenyl-2 H -chromene (DPC) including two conical intersections that govern the ring-opening and photoisomerization reaction dynamics of the DPC system.

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关键词

nonadiabatic molecular dynamic simulations,isomerization reactions,photo-induced,ring-opening,h-chromene

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