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Excited-state E[rightward arrow]Z photoisomerization mechanism unveiled by ab initio nonadiabatic molecular dynamics simulation for hemithioindigo-hemistilbene

The Zhu-Nakamura formulas based on-the-fly trajectory surface hopping dynamics simulation at two-state-averaged CASSCF level was employed to investigate the E→Z photoisomerization mechanisms of hemithioindigo-hemistilbene (HTI) upon S1 excitation. Seven conical intersections were observed along the isomeriza

Authors:   Meihong Yang; Chunyan Huo; Anyang Li; Yibo Lei; Le Yu; Chao Yuan Zhu
Journal:   Physical Chemistry Chemical Physics
DOI:   10.1039/C7CP00102A
Facts, background information, dossiers
  • molecular dynamics
  • hemithioindigo
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