Computational study of the methyl + oxygen chain branching reaction
β Scribed by Zellner, R.; Ewig, F.
- Book ID
- 118121884
- Publisher
- American Chemical Society
- Year
- 1988
- Tongue
- English
- Weight
- 495 KB
- Volume
- 92
- Category
- Article
- ISSN
- 0022-3654
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The activation energy and optimized transition-state geometry for the abstraction of a hydrogen atom from methane by methyl radical have been calculated by the semiempirical methods MIND0/3 and MNDo. These results are compared with other semiempirical and ab initio results. The MINDO/3 method, based
Ab initio calculations have been used to characterize the transition states for halogen abstraction by CH 3 in reactions with CF 4 , CF 3 Cl, CF 3 Br, and CF 3 I (1-4). Geometries and frequencies were obtained at the HF/6-31G(d) and levels of theory. En-MP2 Ο full/6-31G(d) ergy barriers were compute
Lower explosion limits in hydrogco-oxygco and deuterium-oxyge/\* mixtures have been measured in the diffusion regime, From the data, rate constants are calculated for 1he reactions H + O~ ~ OH + O and D + O~ ~ OD + O between 800 ' ~ and ! 000~K. Activation energies are found to differ by the differe