NOx-Catalyzed Gas-Phase Activation of Methane: A Reaction Study
β Scribed by Zhen Yan; Chao-Xian Xiao; Yuan Kou
- Book ID
- 110415518
- Publisher
- Springer US
- Year
- 2003
- Tongue
- English
- Weight
- 286 KB
- Volume
- 85
- Category
- Article
- ISSN
- 1011-372X
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π SIMILAR VOLUMES
## Abstract Density Functional Theory, in its B3LYP formulation, was used to explore quantitative details of the potential energy hypersurfaces for the Cο£ΏH bond activation reaction of methane by chromium dioxide cation. Both doublet ground and quartet excited states of the cation were considered, a
## Abstract The mechanism of Hο£ΏH Ο bond activation catalyzed by VO(^1^A~1~/^3^Aβ²) has been investigated by using density functional theory at the B3LYP/6β311G(2d, p) level and the singleβpoint energy calculations were done at the CCSD/6β311G (2d, p)//B3LYP/6β311G(2d, p) level of theory using the ge