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Title
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Electronic structure of atoms, molecules, and clusters : Hartree-Fock and beyond
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Author
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Abstract
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| The 1/Z expansion will first be used to discuss the scaling properties of the ground-state energy of heavy (non-relativistic) neutral atoms with atomic number Z. The question will be addressed as to what order in Z electron correlation first enters the expansion. The density functional theory (DFT) invoked above will be utilized then to treat, but now inevitably more approximately, the correlation energy in a variety of molecules. Finally, recent studies at Hartree-Fock level on almost spherical B and C cages will be reviewed. For buckminsterfullerene, the role of electron correlation will then be assessed using the Hubbard Hamiltonian, as in the study of Flocke et al. |
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Language
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English
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Source (journal)
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Advanced topics in theoretical chemical physics
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Source (book)
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4th Congress of the International-Society-for-Theoretical-Chemical-Physics (ICTCP 4), JUL 09-16, 2002, Natl Youth Inst, Marly Le Roi, FRANCE
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Publication
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2003
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ISBN
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1-4020-1564-X
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Volume/pages
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12
(2003)
, p. 53-70
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ISI
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000189491400004
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