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
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
London ,
Subject
Physics
Chemistry
Source (journal)
Physics and chemistry of liquids. - London
Volume/pages
53(2015) :6 , p. 696-705
ISSN
0031-9104
ISI
000357487800003
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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] .
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https://repository.uantwerpen.be/docman/iruaauth/106628/127006.pdf
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