QED effects in 1s and 2s single and double ionization potentials of the noble gases
Niskanen, J.; Jänkälä, K.; Huttula, M.; Föhlisch, A. (2017-04-14)
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
© 2017 The Authors. Published by AIP Publishing
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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