Title




Electronic structure of atoms, molecules, and clusters : HartreeFock and beyond
 
Author




 
Abstract




The 1/Z expansion will first be used to discuss the scaling properties of the groundstate energy of heavy (nonrelativistic) 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 HartreeFock 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. 
 
Language




English
 
Source (journal)




Advanced topics in theoretical chemical physics
 
Source (book)




4th Congress of the InternationalSocietyforTheoreticalChemicalPhysics (ICTCP 4), JUL 0916, 2002, Natl Youth Inst, Marly Le Roi, FRANCE
 
Publication




2003
 
ISBN




140201564X
 
Volume/pages




12
(2003)
, p. 5370
 
ISI




000189491400004
 
