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Effects of intra-atomic correlations on the equilibrium lattice properties of transition metals

✍ Scribed by S.V. Beiden; N.E. Zein; G.D. Samolyuk

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
458 KB
Volume
177
Category
Article
ISSN
0375-9601

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✍ Stephen P. Walch; Charles W. Bauschlicher Jr. πŸ“‚ Article πŸ“… 1982 πŸ› Elsevier Science 🌐 English βš– 375 KB

The atomic correlation terms necessary to lead to an accurate 4s 23d s-4s 13d 9 separation for the Ni atom have been incorporated into all-electron MC SCF/CI calculations for the X 2A state of NiH. The calculated potential curve properties are significantly improved compared to calculations which di