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Ab initio calculations of the reaction pathways for methane decomposition over the Cu (111) surface

✍ Scribed by Gajewski, Grzegorz; Pao, Chun-Wei


Book ID
121807351
Publisher
American Institute of Physics
Year
2011
Tongue
English
Weight
677 KB
Volume
135
Category
Article
ISSN
0021-9606

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AB INITIO CALCULATIONS OF THE POTENTIAL
✍ Joseph J. Belbruno πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 170 KB πŸ‘ 2 views

Ab initio calculations, including electron correlation, were employed to compute the geometries and energies of all stable C 2 H 4 O species, as well as four transition states along the potential surfaces connecting oxirane to the unimolecular dissociation products. The calculations indicate that th