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Electron Localization in the Ground State of the Ruthenium Blue Dimer

✍ Scribed by Batista, Enrique R.; Martin, Richard L.


Book ID
125968369
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
89 KB
Volume
129
Category
Article
ISSN
0002-7863

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The ground state potential of the beryll
✍ J. StΓ€rck; W. Meyer πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 403 KB

An ab initio X leg Be 2 ground state potential is determined from all-electron SCF/valence-shell MR-CI calculations which account for core-valence correlation by an effective core polarization potential. The position of the minimum is found at R e = 4.627 bohr in full agreement with experiment and t