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- W2054192008 endingPage "950" @default.
- W2054192008 startingPage "944" @default.
- W2054192008 abstract "The potential energy surfaces of isomerization, dissociation, and elimination reactions for CH3CH2COCl in the S0 and S1 states have been mapped with the different ab inito calculations. Mechanistic photodissociation of CH3CH2COCl at 266 nm has been characterized through the computed potential energy surfaces, the optimized surface crossing structure, intrinsic reaction coordinate, and ab initio molecular dynamics calculations. Photoexcitation at 266 nm leads to the CH3CH2COCl molecules in the S1 state. From this state, the C−Cl bond cleavage proceeds in a time scale of picosecond in the gas phase. The barrier to the C−Cl bond cleavage on the S1 surface is significantly increased by effects of the matrix and the internal conversion to the ground state prevails in the condensed phase. The HCl eliminations as a result of internal conversion to the ground state become the dominant channel upon photodissociation of CH3CH2COCl in the argon matrix at 10 K." @default.
- W2054192008 created "2016-06-24" @default.
- W2054192008 creator A5086298932 @default.
- W2054192008 creator A5087674282 @default.
- W2054192008 date "2005-12-16" @default.
- W2054192008 modified "2023-10-16" @default.
- W2054192008 title "Insights into Photodissociation Dynamics of Propionyl Chloride from ab Initio Calculations and Molecular Dynamics Simulations" @default.
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- W2054192008 doi "https://doi.org/10.1021/jp0547257" @default.
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