Shell effects and homothetic expressions for electron relaxation and other corrections to 2p-core ionization energies and spin-orbit splitting for atoms from Cl to Ba

PROGRESS IN THEORETICAL CHEMISTRY AND PHYSICS(2007)

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摘要
On the basis of numerical ab initio, Delta BDF and MCBDF computations, we have investigated the electron relaxation, Breit interactions, quantum electrodynamics (qed) and nuclear size and motion (nuc) effects in the 2p-core ionization energies and spin-orbit splitting of atoms from Cl to Ba, excluding transition elements. Calculations made by mixing the ground and the ionized configurations (gsm) yield significant improvement in the ionization energies, but not in the spin-orbit splitting, with respect to experimental data. As with the relativistic contributions to 1s- and 2s-core ionization energies investigated in earlier papers, we have identified shell effects and performed homothetic fits of corrections to the 2p-core ionization energies and spin-orbit splitting in homologous families of atoms.
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关键词
2p-core ionization,spin-orbit splitting,electron relaxation,ground-state mixing,shell effects,homothetic fits
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