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.
ASJC Scopus subject areas
- Molecular Biology
- Condensed Matter Physics
- Physical and Theoretical Chemistry