Cu as a one-electron atom: Molecular structure and dissociation energy of CuOH

✍ Scribed by F. Illas; J. Rubio; J.C. Barthelat

• Publisher: Elsevier Science
• Year: 1985
• Tongue: English
• Weight: 432 KB
• Volume: 119
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(85)80442-5

✦ Synopsis

The mol~lar sn-ucture and dissociauon energy of CuOH have b-n invcsligated using non-rmpirical pseudopotentials. Two kinds of pseudopotential have bran used. either rncluding or no1 rhe 3d '" clec~rons of lhc Cu atom in Ihe atomic core. Al Ihe SCF level and deeding cxplici~ly with Ihe 11 valence slcc~rons of Cu. only about 60% of Ihe expenmenral dissociallon energy is recovered. wh&z g& agreement is found a~ the CI level. A difference of about 20 kcal/mol_is found between the dissociation energies al the SCF level using Lhe two kinds or pseudopotential. This difference is maintained al the Cl level. Inlroduclion of core-valence polarization and correlahon erfecls overcomes the deficiency observed when only one electron 1s considered on the Cu atom.