Title
Semiempirical fine-tuning for Hartree-Fock ionization potentials of atomic ions with non-integral atomic number Semiempirical fine-tuning for Hartree-Fock ionization potentials of atomic ions with non-integral atomic number
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Amsterdam ,
Subject
Physics
Source (journal)
Physics letters: A. - Amsterdam, 1967, currens
Volume/pages
377(2013) :41 , p. 2955-2958
ISSN
0375-9601
ISI
000326365100008
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Amovilli and March (2006) [8] used diffusion quantum Monte Carlo techniques to calculate the non-relativistic ionization potential I(Z) in He-like atomic ions for the range of (fractional) nuclear charges Z lying between the known critical value Z(c) = 0.911 at which I(Z) tends to zero and Z = 2. They showed that it is possible to fit I(Z) to a simple quadratic expression. Following that idea, we present here a semiempirical fine-tuning of Hartree-Fock ionization potentials for the isoelectronic series of He, Be, Ne, Mg and Ar-like atomic ions that leads to excellent estimations of Z(c) for these series. The empirical information involved is experimental ionization and electron affinity data. It is clearly demonstrated that Hartree-Fock theory provides an excellent starting point for determining I(Z) for these series. (C) 2013 Elsevier B.V. All rights reserved.
E-info
https://repository.uantwerpen.be/docman/iruaauth/585062/8c16322.pdf
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