Direct ab Initio Dynamics Study of the Reaction of the Hydrogen Atom with Formyl Chloride
β Scribed by Li, Qian Shu; Luo, Qiong
- Book ID
- 126779796
- Publisher
- American Chemical Society
- Year
- 2003
- Tongue
- English
- Weight
- 128 KB
- Volume
- 107
- Category
- Article
- ISSN
- 1089-5639
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## Abstract A direct ab initio dynamics method is used to investigate the hydrogenβabstraction reaction CH~3~CHF~2~+Cl. One transition state is located for Ξ±βH abstraction, and two are identified for Ξ²βH abstraction. The potentialβenergy surface (PES) is obtained at the G3(MP2)//MP2/6β311G(d, p) le
The multiple channel reaction H + CH(3)CH(2)Cl --> products has been studied by the ab initio direct dynamics method. The potential energy surface information is calculated at the MP2/6-311G(d,p) level of theory. The energies along the minimum energy path are further improved by single-point energy