University of Oulu

Niskanen, J., Jänkälä, K., Huttula, M., Föhlisch, A. (2017) QED effects in 1s and 2s single and double ionization potentials of the noble gases. Journal of Chemical Physics, 146 (14), 144312. doi:10.1063/1.4979991

QED effects in 1s and 2s single and double ionization potentials of the noble gases

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Author: Niskanen, J.1; Jänkälä, K.2; Huttula, M.2;
Organizations: 1Helmholtz Zentrum Berlin für Materialien und Energie, Institute for Methods and Instrumentation for Synchrotron Radiation Research, Albert-Einstein-St. 15, D-12489 Berlin, Germany
2Nano and Molecular Systems Research Unit, University of Oulu, P.O. Box 3000, 90014 Oulu, Finland
3Institut für Physik und Astronomie, Universität Potsdam, Karl-Liebknecht-Strasse 24/25 D-14476 Potsdam-Golm, Germany
Format: article
Version: accepted version
Access: open
Online Access: PDF Full Text (PDF, 0.5 MB)
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Language: English
Published: American Institute of Physics, 2017
Publish Date: 2018-04-03


We present calculations on the quantum electrodynamics (QED) effects in 1s and 2s single and double ionization potentials of noble gases from Ne to Rn as perturbations on relativistic four-component Dirac-Fock wavefunctions. The most dominant effect originates from the self-energy of the core-electron that yields corrections of similar order as the transverse interaction. For 1s ionization potentials, a match within few eV against the known experimental values is obtained, and our work reveals considerable QED effects in the photoelectron binding energies across the periodic table — most strikingly even for Ne. We perform power-law fits for the corrections as a function of Z and interpolate the QED correction of ∼−0.55 eV for S1s. Due to this, the K-edge electron spectra of the third row and below need QED for a match in the absolute energy when using state-of-the-art instrumentation.

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Series: Journal of chemical physics
ISSN: 0021-9606
ISSN-E: 1089-7690
ISSN-L: 0021-9606
Volume: 146
Issue: 14
Pages: 144312-1 - 144312-6
Article number: 144312
DOI: 10.1063/1.4979991
Type of Publication: A1 Journal article – refereed
Field of Science: 114 Physical sciences
Copyright information: © 2017 The Authors. Published by AIP Publishing