Ab initio molecular orbital calculations, including correlation effects and large basis sets, have been carried out on the interaction of a single Cu atom with a water molecule. Cu...0H2. The Hz0 molecule is found to be bound to Cu by 0.20 eV with nearly all of the binding coming at the correlation
โฆ LIBER โฆ
A density functional study of bonding of water to copper and nickel atoms
โ Scribed by Carlo Adamo; Francesco Lelj
- Book ID
- 114142057
- Publisher
- Elsevier Science
- Year
- 1997
- Tongue
- English
- Weight
- 670 KB
- Volume
- 389
- Category
- Article
- ISSN
- 0166-1280
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