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- W1963555320 abstract "Ultrafast photochemical reactions are assumed to progress via a direct crossing of the potential energy surfaces of the ground and excited state. Simulations on an adiabatically corrected Born-Oppenheimer surface of the first excited state of the 3- cis -penta-3,5-dieniminium cation and its 2-methyl derivative form have been performed with high level CASSCF methodology and a modified MD routine to study the cis-trans isomerization of the central double bond. The calculations show that the dynamics depend not only on the slope of the potential energy surface with its two dominant degrees of freedom, double bond stretching and rotation. For fast isomerization an effective coupling of these modes is also necessary. Methyl substitution and an additional initial twist can significantly accelerate this process. The interrelationship between the stretching and torsional modes is discussed in detail." @default.
- W1963555320 created "2016-06-24" @default.
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- W1963555320 date "2002-01-01" @default.
- W1963555320 modified "2023-09-25" @default.
- W1963555320 title "Excited State Isomerization of Small Polyeneiminium Ions - The Influence of Initial Torsion and Methyl Substitution on Md-Calculated Reaction Dynamics" @default.
- W1963555320 doi "https://doi.org/10.1080/01411590290022905" @default.
- W1963555320 hasPublicationYear "2002" @default.
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