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Ab initio calculations for dissociative hydrogen adsorption on lithium oxide surfaces

โœ Scribed by A. Sutjianto; S.W. Tam; R. Pandey; L.A. Curtiss; C.E. Johnson


Book ID
107810851
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
694 KB
Volume
219
Category
Article
ISSN
0022-3115

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AB INITIO CALCULATIONS OF THE POTENTIAL
โœ Joseph J. Belbruno ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 170 KB ๐Ÿ‘ 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