Ab initio effective core potentials including relativistic effects and their application to the electronic structure calculations of heavy atoms and molecules
Description:
The effects of the 4f shell of electrons and the relativity of valence electrons are compared. The effect of 4f shell (lanthanide contraction) is estimated from the numerical Hartree-Fock (HF) calculations of pseudo-atoms corresponding to Hf, Re, Au, Hg, Tl, Pb and Bi without 4f electrons and with atomic numbers reduced by 14. The relativistic effect estimated from the numerical Dirac-Hartree-Fock (DHF) calculations of those atoms is comparable in the magnitude with that of the 4f shell of elec…
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Date:
November 1, 1977
Creator:
Lee, Y. S.
Item Type:
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