DFT and ab initio theoretical study for the CF3S + CO reaction
β Scribed by Yaru Pan; Yizhen Tang; Rongshun Wang
- Book ID
- 108170685
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- English
- Weight
- 245 KB
- Volume
- 132
- Category
- Article
- ISSN
- 0022-1139
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π SIMILAR VOLUMES
a b s t r a c t Periodic density-functional theory calculations of Li, Na and K adsorbed on Co(0 0 0 1) have been performed up to the coverage of 0.5 ML. Calculated results indicate that top, bridge and hollow sites are degenerated with almost identical adsorption energies for all considered cases.
Quasiclassical trajectory (QCT) calculations have been performed to study the stereodynamics of the reaction C( 3 P) + OH(X 2 P) ? CO(X 1 R + ) + H( 2 S) using a recent ab initio potential energy surface on the ground electronic state X 2 A 0 of COH. The cross section and reaction probability are ca