Non‐adiabatic dynamic of atmospheric unimolecular photochemical reactions of 4,4‐difluoro‐crotonaldehyde using TD‐DFT and TSH approaches

Photochemical reactions of small molecules occur upon irradiation by ultraviolet or visible light, and they are a very important chemical processes in the Earth's atmosphere because they impact our quality of life and health. Small‐unsaturated carbonyl compounds play an important role in the ch...

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Veröffentlicht in:	International journal of quantum chemistry 2021-07, Vol.121 (14), p.n/a
Hauptverfasser:	Castro, Pedro J., Maeda, Satoshi, Morokuma, Keiji
Format:	Artikel
Sprache:	eng
Schlagworte:	Adiabatic flow Aldehydes atmospheric reactions Carbonyl compounds Carbonyls Chemical reactions Chemistry computational photochemistry Critical point Deactivation Electron states Electronic structure Excitation fluorinated aldehydes Fluorine hydrofluorocarbons Intersections Isomerization Isomers Mathematical analysis non‐adiabatic dynamic Photochemical reactions Photochemistry Photodissociation Physical chemistry Quantum physics Troposphere Ultraviolet radiation
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