Isomers on the Si 2 CH 4+ Potential Energy Surface
โ Scribed by Moc, Jerzy; Nguyen, Kiet A.; Gordon, Mark S.
- Book ID
- 126954917
- Publisher
- American Chemical Society
- Year
- 1996
- Tongue
- English
- Weight
- 223 KB
- Volume
- 15
- Category
- Article
- ISSN
- 0276-7333
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The potential energy surface for the CH, +CH: reaction system has been calculated with the ab initio method. A stable complex, responsible for the complex mechanism, has been found but is hard to reach. Each of the two direct mechanisms, hydrogen transfer and proton transfer, has been shown to consi
The structures, energetics, spectroscopies, and isomerization of the doublet Si 2 PO radical are explored at various levels. At the UB3LYP/6-311+G(2df) level, a total of 12 minimum isomers and 15 interconversion transition states are located. Four cyclic isomers are found to be thermodynamically and