Toward the theory of metallic clusters: ionization potential and surface energy
β Scribed by Valentin V Pogosov
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 321 KB
- Volume
- 46
- Category
- Article
- ISSN
- 0042-207X
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π SIMILAR VOLUMES
A simple tight-binding type of electronic theory is presented for the size and structural dependence of the ionization energy I,, and cohesive energy EEoh(n) of transition-metal clusters. In agreement with recent experimental results a characteristic structure in I, is obtained for Fe, and Ni,, whic
The reaction of 'bare' Al+ with water has been examined by ab initio MP2 and QCISD (T ) methods. The Al( Hz0 ) + adduct is found to correspond to the global minimum with a bond dissociation energy of BDE = 28.8 kcal/mol. The inserted HAlOH+ isomer is less stable by 8.6 kcal/mol. Both isomers are sep