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

Nonadiabatic molecular dynamics simulations with a global switching algorithm have been performed at the TD-CAM-B3LYP-D3/def2-SVP level of theory for ultrafast photo-induced ring-opening and isomerization reactions upon S 1 excitation for 2,2-diphenyl-2 H -chromene (DPC). Both DPC-T and DPC-C confor...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2023-11, Vol.25 (45), p.31363-31373
Hauptverfasser:	Wang, He, Yang, Tianhe, Li, Yuechun, Yu, Le, Lei, Yibo, Zhu, Chaoyuan
Format:	Artikel
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