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Relativistic contributions to single and double core electron ionization energies of noble gases
University of Oulu.
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
University of Oulu.
Royal Institute of Technology.
2011 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 135, no 5, 054310- p.Article in journal (Refereed) Published
Abstract [en]

We have performed relativistic calculations of single and double core 1s hole states of the noble gas atoms in order to explore the relativistic corrections and their additivity to the ionization potentials. Our study unravels the interplay of progression of relaxation, dominating in the single and double ionization potentials of the light elements, versus relativistic one-electron effects and quantum electrodynamic effects, which dominate toward the heavy end. The degree of direct relative additivity of the relativistic corrections for the single electron ionization potentials to the double electron ionization potentials is found to gradually improve toward the heavy elements. The Dirac-Coulomb Hamiltonian is found to predict a scaling ratio of similar to 4 for the relaxation induced relativistic energies between double and single ionization. Z-scaling of the computed quantities were obtained by fitting to power law. The effects of nuclear size and form were also investigated and found to be small. The results indicate that accurate predictions of double core hole ionization potentials can now be made for elements across the full periodic table.

Place, publisher, year, edition, pages
American Institute of Physics (AIP) , 2011. Vol. 135, no 5, 054310- p.
Keyword [en]
inert gases, inner-shell ionisation, ionisation potential, photoionisation, quantum electrodynamics, relativistic corrections
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-70332DOI: 10.1063/1.3621833ISI: 000293617500022OAI: diva2:438345
Funding Agencies|Finnish National Graduate School in materials Physics and Magnus Ehrnrooths foundation||Available from: 2011-09-02 Created: 2011-09-02 Last updated: 2011-09-07

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