## AhSlId The orientational dependence of the exterior electron densities was calculated by ab initio RHF method in the CFJI + Ar( lP) +CF$ + H + Ar reaction to account for the electron-exchange mechanism. The results showed that the 6ar orbital of CF3 H is responsible for the two reactive sites o
Comprehensive Theoretical and Experimental Studies on the CF3H Fire-extinguishing Mechanism
โ Scribed by Xiaomeng Zhou; Biao Zhou
- Publisher
- John Wiley and Sons
- Year
- 2011
- Tongue
- English
- Weight
- 118 KB
- Volume
- 29
- Category
- Article
- ISSN
- 0256-7660
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๐ SIMILAR VOLUMES
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
The structures and energies for 16 different [ C,H, 1 + isomers were geometry optimized from ab initio molecular orbital calculations. The global minimum on the [ C,H,] + surface at the MP3/6-31G\* level was found to be the ethynyl cyclopropenylium cation (a), with a penta-1,Miynylium structure (b)