Journal of Chemical Physics, Vol.120, No.9, 4098-4106, 2004
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 [ADC(2)] approximation scheme. Comparison with nonrelativistic ADC(2) results and experimental data was made. (C) 2004 American Institute of Physics.