Rate Constants and Branching Ratios for the Reaction of CH Radicals with NH 3 : A Combined Experimental and Theoretical Study
β Scribed by Blitz, Mark A.; Talbi, Dahbia; Seakins, Paul W.; Smith, Ian W. M.
- Book ID
- 115523891
- Publisher
- American Chemical Society
- Year
- 2011
- Tongue
- English
- Weight
- 696 KB
- Volume
- 116
- Category
- Article
- ISSN
- 1089-5639
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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
## 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