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Ultrafast dynamics of photo-excited 2-thiopyridone: Theoretical insights into triplet state population and proton transfer pathways

Ultrafast non-adiabatic dynamics of the small heteroaromatic compound 2-thiopyridone has been studied with surface hopping simulations based on multi-configurational quantum chemistry. Initial excitation of the bright [Formula: see text] state is found to promptly relax to [Formula: see text]) throu...

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Publicat a:Struct Dyn
Autors principals: Norell, Jesper, Odelius, Michael, Vacher, Morgane
Format: Artigo
Idioma:Inglês
Publicat: American Crystallographic Association 2020
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC7078009/
https://ncbi.nlm.nih.gov/pubmed/32206689
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.5143228
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