Ab initio theoretical studies of the CH2 + H .dblharw. CH3* .dblharw. CH + H2 reactions
β Scribed by Aoyagi, Mutsumi.; Shepard, Ron.; Wagner, Albert F.; Dunning, Thomas H.; Brown, Franklin B.
- Book ID
- 121428955
- Publisher
- American Chemical Society
- Year
- 1990
- Tongue
- English
- Weight
- 874 KB
- Volume
- 94
- Category
- Article
- ISSN
- 0022-3654
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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
Ε½ 3 . Ε½ 1 . An ab initio study on the reaction of the ground state D and the excited state D of Sc q with methane was performed. Reaction channels on the singlet and triplet potential Ε½ . surface PES and the reaction mechanism are examined and discussed. Three regions of the potential surface was st