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On the parity mixing in single-nucleon orbitals

โœ Scribed by J.-P. Amiet; P. Huguenin

Publisher
Elsevier Science
Year
1966
Weight
717 KB
Volume
80
Category
Article
ISSN
0029-5582

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Orbital mixing in CO chemisorption on tr
Orbital mixing in CO chemisorption on transition metal surfaces
โœ P. Hu; D.A. King; M.-H. Lee; M.C. Payne ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 391 KB

The chemisorption of CO on metal surfaces is widely accepted as a model for understanding chemical bonding between molecules and solid surfaces, but is nevertheless still a controversial subject. Ab initio total energy calculations using density functional theory with gradient corrections for CO che