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Effective-Atom Fluctuations and the Representative Effective Atom in Liquid Nickel. A Cluster Study within the Muffin-Tin Concept

✍ Scribed by H. Solbrig


Publisher
John Wiley and Sons
Year
1987
Tongue
English
Weight
443 KB
Volume
142
Category
Article
ISSN
0370-1972

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The application of effective core potent
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## Geometric parameters and energies have been calculated for the ground and first excited states of the gold dimer using effective core potentials (ECPs) and a range of standard density functional theory (DFT) models. After initial evaluation, the B3P86 theoretical model was the procedure employed