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《第十三届全国量子化学会议报告集》2017年
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Photochemistry and photophysics through conical intersections

李全松  李泽生  
【摘要】:Conical intersections(CI) are crossings between potential energy surfaces of the same multiplicity that play a key role in photochemical and photophysical processes in biology and industrial applications.[1] The CI provides an efficient funnel to access the ground state from the excited state and is a doorway for the ultrafast formation of a photoproduct or recovery of the reactant within tens of picoseconds or less. [1] In recent years, using CASPT2/CASSCF method and DFT theory combined with nonadiabatic dynamics simulations, we have explored several important photochemical and photophysical processes, including Wolff rearrangement,[2,3] Curtius rearrangement,[4] aggregation induced emission,[5,6] and photochromism,[7,8] in which the CI is the key mechanistic element.
【作者单位】:北京理工大学化学与化工学院
【分类号】:O644.1;O436

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