The inadequacy of symmetry-restricted Hartree-Fock theory in determining the relative s- and d-like ionization potentials in Ni and Cu clusters

Calculations employing correlated wavefunctions for a simple model and Xα SW results for Cu 4 point out the inadequacy of Hartree-Fock theory for describing ionization from a system of weakly overlapping orbitals, such as occurs for the d orbitals in a Cu cluster.

Saved in:
Bibliographic Details
Published in:Chemical physics letters 1982-08, Vol.90 (4), p.296-300
Main Authors: Messmer, R.P., Caves, T.C., Kao, C.M.
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Calculations employing correlated wavefunctions for a simple model and Xα SW results for Cu 4 point out the inadequacy of Hartree-Fock theory for describing ionization from a system of weakly overlapping orbitals, such as occurs for the d orbitals in a Cu cluster.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(82)83243-0