Theoretical study on the reaction mechanism of (CH3)3CO.radical with NO
β Scribed by Hongmei Zhao; Kun Liu; Chengke Sun; Zonghe Li
- Book ID
- 111784191
- Publisher
- SP Science China Press
- Year
- 2004
- Tongue
- English
- Weight
- 329 KB
- Volume
- 47
- Category
- Article
- ISSN
- 1674-7291
- DOI
- 10.1360/03yb0209
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π SIMILAR VOLUMES
## Abstract The multipleβchannel reactions SiH~3~ + SiH(CH~3~)~3~ 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 (singleβpoint) method. The rate constants f
## Abstract The complex doublet potential energy surface of the CH~2~NO~2~ system is investigated at the B3LYP/6β31G(d,p) and QCISD(T)/6β311G(d,p) (singleβpoint) levels to explore the possible reaction mechanism of the triplet CH~2~ radical with NO~2~. Forty minimum isomers and 92 transition states