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Catalytic Effects of Subsurface Carbon in the Chemisorption of Hydrogen on a Mg(0001) Surface: an Ab-initio Study

✍ Scribed by Du, A. J.; Smith, Sean C.; Yao, X. D.; Lu, G. Q.


Book ID
120451600
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
431 KB
Volume
110
Category
Article
ISSN
0022-3654

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✍ J.F. Hinton; D.L. Bennett πŸ“‚ Article πŸ“… 1985 πŸ› Elsevier Science 🌐 English βš– 235 KB

The chemical shift anisotropy and the isotropic magnetic shielding constant of the hydrogen nuclei in the (H,O),. (H20)3, (H,O), and H,O systems have been calculated using ab initio quantum-mechanical techniques. The results show that secondary hydrogen bonding has a significant effect on these two