Effect of conical intersection of benzene on non-adiabatic dynamics

The effect of conical intersection on the excited dynamics of benzene is studied by ab initio theory of electronic structure, which provides an important insight into photophysical and photochemical reactions. Based on the CASSCF(6,6)/6-31+G(d, p) method, the topological structures of conical inters...

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Veröffentlicht in:	Chinese physics B 2022-07, Vol.31 (8), p.83103-412
Hauptverfasser:	Li, Duo-Duo, Zhang, Song
Format:	Artikel
Sprache:	eng
Schlagworte:	conical intersection nonadiabatic dynamics quantum chemical calculations ultrafast relaxation
Online-Zugang:	Volltext
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