Ab initio energy-adjusted pseudopotentials for elements of groups 13–17

1993/12/20 by Andreas Bergner, Michael Dolg, Wolfgang Küchle +3 · 5 citations
Physics and Astronomy · Materials Science · #Atomic and Molecular Physics #Advanced Chemical Physics Studies #Electron and X-Ray Spectroscopy Techniques

paper · doi:10.1080/00268979300103121

Abstract

Quasi-relativistic energy-adjusted ab initio pseudopotentials for the elements of groups 13–17 up to atomic number 53 (I) are presented together with corresponding energy-optimized valence basis sets. Test calculations for atomic excitation and ionization energies show the reliability of the derived pseudopotentials and basis sets.

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