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Theoretical study of the chemisorption of H2 on boron cluster surfaces

✍ Scribed by Besnik Sykja; Sten Lunell


Publisher
Elsevier Science
Year
1984
Weight
70 KB
Volume
141
Category
Article
ISSN
0167-2584

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Theoretical study of the (H2O)6 cluster
✍ C.J. Tsai; K.D. Jordan πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 643 KB

MP2 calculations are performed on selected structures of (H,O),. A prism-like structure is predicted to be lowest in energy, but three other structures are found to lie energetically within 0.3 kcal/mol of this structure. The S, hexagonal structure is predicted to lie 0.5-1.0 kcal/mol higher in ener