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Relativistic contributions to single and double core electron ionization energies of noble gases
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1763-9383
2011 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 135, no 5Article 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
2011. Vol. 135, no 5
Keyword [en]
inert gases, inner-shell ionisation, ionisation potential, photoionisation, quantum electrodynamics, relativistic corrections
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-39022DOI: 10.1063/1.3621833ISI: 000293617500022ScopusID: 2-s2.0-80051688184OAI: diva2:439003
Swedish e‐Science Research Center
Available from: 2011-09-06 Created: 2011-09-06 Last updated: 2012-05-23Bibliographically approved

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Niskanen, JohannesÅgren, Hans
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