Ab initio calculations at the [QCISD(T)/6-31 +G(Zdf, p)]//MP2/6-31G(d) level have been applied to CH$CH200, a radical which is thought to be important in the atmospheric oxidation of dimethylsulfide. The geometries of CH3SCH200 and the related CI-ISSCH20 radical are similar to other organic radicals
Theoretical Study on the Unimolecular Dissociation of CH 3 SCH 3 and CH 3 SCH 2
β Scribed by Mousavipour, S. Hosein; Emad, Lila; Fakhraee, Sara
- Book ID
- 126281727
- Publisher
- American Chemical Society
- Year
- 2002
- Tongue
- English
- Weight
- 93 KB
- Volume
- 106
- Category
- Article
- ISSN
- 1089-5639
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π SIMILAR VOLUMES
## Abstract The multipleβchannel reactions Br + CH~3~SCH~3~ β products are investigated by direct dynamics method. The optimized geometries, frequencies, and minimum energy path are all obtained at the MP2/6β31+G(d,p) level, and energetic information is further refined by the G3(MP2) (singleβpoint)
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