Publication
Title
Correlation energies of light atoms related to pairing between antiparallel spin electrons
Author
Abstract
Early theoretical work emphasized the gross trend of the total correlation energy of neutral atoms with atomic number Z. This was later improved quantitatively, by focusing on the number of pairings between antiparallel-spin electrons in the same main shell (i.e., K, L, M... shells). Here, this viewpoint is pressed, and correlation energies associated with s-s, s-p and p-p pairings are extracted. The S-S energy turns out to be rather insensitive to a change from K to L shells, but a small increase is found to occur in the M shell. Also, the s-p and p-p pairing energies show a small increase from the L to the M shells. The s-s and s-p energies are approximate to1 eV, the s-s contribution being the larger. The p-p energy is approximate to1/3 eV. The effect of removing or adding one electron to the neutral atom has also been analysed. Wavefunction overlap and wavefunction localization appear to control the values of the pairing energies.
Language
English
Source (journal)
Veroeffentlichungen der Kommission zur Erschliessung von Keilschrifttexten: Serie C / Bayerische Akademie der Wissenschaften. Philosophisch-Historische Klasse. Kommission zur Erschliessung von Keilschrifttexten. - Muenchen
Publication
Muenchen : 2003
ISSN
0953-4075
Volume/pages
36:13(2003), p. 2695-2705
ISI
000184601200005
Full text (Publishers DOI)
Full text (open access)
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 17.05.2017
To cite this reference