The one-particle Green's function method in the Dirac-Hartree-Fock framework. I. Second-order valence ionization energies of Ne through Xe.
The one-particle Green's function theory in its various implementations is a well-established many-body approach for the calculation of electron ionization and attachment energies in atoms and molecules. In order to describe not only scalar-relativistic effects but also spin-orbit splitting on an equal footing an embedding of this theory in the four-component framework was carried out and fully relativistic ionization energies of the noble gas atoms Ne through Xe were calculated using the second-order algebraic diagrammatic construction [ADC2] approximation scheme. Comparison with nonrelativistic ADC2 results and experimental data was made.
Theoretical Chemistry, University of Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany.
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Trofimov