## Abstract The reaction mechanism of CF~3~CH~2~OH with OH is investigated theoretically and the rate constants are calculated by direct dynamics method. The potential energy surface (PES) information, which is necessary for dynamics calculation, is obtained at the B3LYP/6β311G (d, p) level. The si
Theoretical study and rate constant calculations for the reactions of SiHX3with CF3and CH3radicals (X = F, Cl)
β Scribed by Zhang, Hui; Liu, Ping; Liu, Jing-Yao; Li, Ze-Sheng
- Book ID
- 120242851
- Publisher
- Springer-Verlag
- Year
- 2012
- Tongue
- English
- Weight
- 698 KB
- Volume
- 19
- Category
- Article
- ISSN
- 1610-2940
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π SIMILAR VOLUMES
## Abstract The multipleβchannel reactions SiH~3~ + SiH~3~CH~3~ β products and SiH~3~ + SiH~2~(CH~3~)~2~ β products are investigated by direct dynamics method. The minimum energy path (MEP) is calculated at the MP2/6β31+G(d,p) level, and energetic information is further refined by the MCβQCISD meth
The rate constants for the reactions of OH radicals with CH 3 OCF 2 CF 3 , CH 3 OCF 2 CF 2 CF 3 , and CH 3 OCF(CF 3 ) 2 have been measured over the temperature range 250-430 K. Kinetic measurements have been carried out using the flash photolysis, laser photolysis, and discharge flow methods combine
The multiple-channel reactions OH 1 CH 3 SCH 3 ? products, CF 3 1 CH 3 SCH 3 ? products, and CH 3 1 CH 3 SCH 3 ? products are investigated by direct dynamics method. The optimized geometries, frequencies, and minimum energy path are all obtained at the MP2/6-311G(d,p) level, and energetic informatio