Dirac-Slater model calculations of ionization energies for caesium halide molecules
- 1 January 1977
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 33 (1) , 199-205
- https://doi.org/10.1080/00268977700103161
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.Keywords
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