Publication
Title
Electronic structure of atoms, molecules, and clusters : Hartree-Fock and beyond
Author
Abstract
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.
Language
English
Source (journal)
Advanced topics in theoretical chemical physics
Source (book)
4th Congress of the International-Society-for-Theoretical-Chemical-Physics (ICTCP 4), JUL 09-16, 2002, Natl Youth Inst, Marly Le Roi, FRANCE
Publication
2003
ISBN
1-4020-1564-X
Volume/pages
12(2003), p. 53-70
ISI
000189491400004
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 03.01.2013
Last edited 11.08.2017
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