Direct ab initio dynamics calculations of thermal rate constants for the CH4 + O2 = CH3 + HO2 reaction
β Scribed by Mai, Tam V.-T.; Duong, Minh v.; Le, Xuan T.; Huynh, Lam K.; Ratkiewicz, Artur
- Book ID
- 125369410
- Publisher
- Springer
- Year
- 2014
- Tongue
- English
- Weight
- 820 KB
- Volume
- 25
- Category
- Article
- ISSN
- 1040-0400
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π SIMILAR VOLUMES
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
## Abstract A dualβlevel direct dynamics method is employed to reveal the dynamical properties of the reaction of CHF~2~CF~2~OCH~3~ (HFEβ254pc) with Cl atoms. The optimized geometries and frequencies of the stationary points and the minimum energy path (MEP) are calculated at the B3LYP/6β311G(d,p)