Hartree-Fock deformed jellium calculations for metallic clusters

Citation
A. Lyalin et al., Hartree-Fock deformed jellium calculations for metallic clusters, J CHIN CHEM, 48(3), 2001, pp. 419-426
Citations number
49
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF THE CHINESE CHEMICAL SOCIETY
ISSN journal
00094536 → ACNP
Volume
48
Issue
3
Year of publication
2001
Pages
419 - 426
Database
ISI
SICI code
0009-4536(200106)48:3<419:HDJCFM>2.0.ZU;2-B
Abstract
We have developed the Hartree-Fock jellium model for deformed metal cluster s by treating the quantized electron motion in the field of the spheroidal ionic jellium background in the Hartree-Fock approximation. Using this mode l, we have calculated single electron energy levels as a function of the cl uster deformation parameter for a series of sodium clusters with the number of atoms N in a cluster ranging from 4 to 40. We have established that the cluster deformations corresponding to the minimum total energy of the obla te and prolate clusters are in reasonable agreement with the experimental d ata and the predictions of other theoretical models.