Selection of a Gaussian basis set for calculating the Bethe logarithm for the ground state of the hydrogen atom

Monika Stanke, Ludwik Adamowicz, Dariusz Kedziera

Research output: Contribution to journalArticle

4 Scopus citations

Abstract

The inclusion of the leading quantum electrodynamic energy correction is unavoidable if one aims for sub 0.01 cm-1 accuracy in the calculations of atomic and molecular spectra. The important part of the calculation of the correction is the determination of the value of the so-called Bethe logarithm (ln k 0). In this work, we examine how to construct Gaussian basis sets for such calculations. While the testing is performed for the ground state of the hydrogen atom, the results allow us to suggest how the construction of appropriate basis sets can be handled in ln k 0 calculations of atoms and molecules with more than one electron performed with explicitly correlated all-electron Gaussian functions.

Original languageEnglish (US)
Pages (from-to)1063-1068
Number of pages6
JournalMolecular Physics
Volume111
Issue number9-11
DOIs
StatePublished - Jul 1 2013

Keywords

  • Bethe logarithm
  • QED correction
  • hydrogen atom

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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