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DFT and ab initio theoretical study for the CF3S + CO reaction

✍ 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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πŸ“œ SIMILAR VOLUMES


A theoretical study for the influence of
✍ S.H. Ma; Z.Y. Jiao; T.X. Wang πŸ“‚ Article πŸ“… 2011 πŸ› Elsevier 🌐 English βš– 844 KB

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.

Stereodynamics study of the C(3P) +
✍ Yijue Ding; Ying Shi πŸ“‚ Article πŸ“… 2011 πŸ› Elsevier 🌐 English βš– 818 KB

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