Publication
Title
Is the Hartree-Fock prediction that the chemical potential mu of non-relativistic neutral atoms is equal to minus the ionisation potential I sensitive to electron correlation?
Author
Abstract
Numerical estimates of the chemical (mu) and ionisation (I) potentials from natural orbital functional (NOF) theory of one of us are presented for neutral atoms ranging from H to Kr, and compared with the corresponding experimental ionisation energies. The semi-empirical treatment by Vela et al. relates mu approximately to the measured I. By a physical argument based on the concept of the Pauli potential, we thereby derive [GRAPHICS] in the fully correlated ground states of atoms. The predicted vertical I by means of the extended Koopmans' theorem is in good agreement with the corresponding experimental data. However, the NOF theory of mu lowers the experimental values considerably though oscillatory behaviour is again in evidence. This comparison has prompted us to reopen the Hartree-Fock prediction by Alonso and March that [GRAPHICS] .
Language
English
Source (journal)
Physics and chemistry of liquids. - London
Publication
London : 2015
ISSN
0031-9104
Volume/pages
53:6(2015), p. 696-705
ISI
000357487800003
Full text (Publisher's DOI)
Full text (publisher's version - intranet only)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 03.09.2015
Last edited 02.12.2017
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