Dirac -slater model calculations of ionization energies for caesium halide molecules

Hirohiko Adachi, Arne Rosén, Donald E Ellis

Research output: Contribution to journalArticle

34 Scopus citations

Abstract

Relativistic Dirac-Slater and non-relativistic Hartree-Fock-Slater molecular orbital models are applied to calculations of ionization energies of caesium halide molecules. An approximate self-consistent potential is found, utilizing the discrete variational method with numerical basis functions. The relativistic level shifts and spin-orbit splittings for these molecules are discussed. The relativistic ionization energies are in good agreement with experimental photoelectron spectra.

Original languageEnglish (US)
Pages (from-to)199-205
Number of pages7
JournalMolecular Physics
Volume33
Issue number1
DOIs
StatePublished - Jan 1 1977

ASJC Scopus subject areas

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

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