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Methods of Calculating Ionization Energies of Multielectron (Five or More) Isoelectronic Atomic Ions

We have previously used simple empirical equations to reproduce the literature values of the ionization energies of isoelectronic sequences of up to four electrons which gave very good agreement. We reproduce here a kinetic energy expression with corrections for relativity and Lamb shift effects whi...

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Autores principales: Lang, Peter F., Smith, Barry C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Hindawi Publishing Corporation 2013
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3671562/
https://www.ncbi.nlm.nih.gov/pubmed/23766674
http://dx.doi.org/10.1155/2013/157412
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author Lang, Peter F.
Smith, Barry C.
author_facet Lang, Peter F.
Smith, Barry C.
author_sort Lang, Peter F.
collection PubMed
description We have previously used simple empirical equations to reproduce the literature values of the ionization energies of isoelectronic sequences of up to four electrons which gave very good agreement. We reproduce here a kinetic energy expression with corrections for relativity and Lamb shift effects which give excellent agreement with the literature values. These equations become more complex as the number of electrons in the system increases. Alternative simple quadratic expressions for calculating ionization energies of multielectron ions are discussed. A set of coefficients when substituted into a simple expression produces very good agreement with the literature values. Our work shows that Slater's rules are not appropriate for predicting trends or screening constants. This work provides very strong evidence that ionization energies are not functions of complete squares, and when calculating ionization energies electron transition/relaxation has to be taken into account. We demonstrate clearly that for particular isoelectronic sequences, the ionizing electrons may occupy different orbitals and in such cases more than one set of constants are needed to calculate the ionization energies.
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spelling pubmed-36715622013-06-13 Methods of Calculating Ionization Energies of Multielectron (Five or More) Isoelectronic Atomic Ions Lang, Peter F. Smith, Barry C. ScientificWorldJournal Review Article We have previously used simple empirical equations to reproduce the literature values of the ionization energies of isoelectronic sequences of up to four electrons which gave very good agreement. We reproduce here a kinetic energy expression with corrections for relativity and Lamb shift effects which give excellent agreement with the literature values. These equations become more complex as the number of electrons in the system increases. Alternative simple quadratic expressions for calculating ionization energies of multielectron ions are discussed. A set of coefficients when substituted into a simple expression produces very good agreement with the literature values. Our work shows that Slater's rules are not appropriate for predicting trends or screening constants. This work provides very strong evidence that ionization energies are not functions of complete squares, and when calculating ionization energies electron transition/relaxation has to be taken into account. We demonstrate clearly that for particular isoelectronic sequences, the ionizing electrons may occupy different orbitals and in such cases more than one set of constants are needed to calculate the ionization energies. Hindawi Publishing Corporation 2013-05-16 /pmc/articles/PMC3671562/ /pubmed/23766674 http://dx.doi.org/10.1155/2013/157412 Text en Copyright © 2013 P. F. Lang and B. C. Smith. https://creativecommons.org/licenses/by/3.0/ This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Review Article
Lang, Peter F.
Smith, Barry C.
Methods of Calculating Ionization Energies of Multielectron (Five or More) Isoelectronic Atomic Ions
title Methods of Calculating Ionization Energies of Multielectron (Five or More) Isoelectronic Atomic Ions
title_full Methods of Calculating Ionization Energies of Multielectron (Five or More) Isoelectronic Atomic Ions
title_fullStr Methods of Calculating Ionization Energies of Multielectron (Five or More) Isoelectronic Atomic Ions
title_full_unstemmed Methods of Calculating Ionization Energies of Multielectron (Five or More) Isoelectronic Atomic Ions
title_short Methods of Calculating Ionization Energies of Multielectron (Five or More) Isoelectronic Atomic Ions
title_sort methods of calculating ionization energies of multielectron (five or more) isoelectronic atomic ions
topic Review Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3671562/
https://www.ncbi.nlm.nih.gov/pubmed/23766674
http://dx.doi.org/10.1155/2013/157412
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