Ab initio effective core potentials including relativistic effects and their application to the electronic structure calculations of heavy atoms and molecules
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 electrons. Both are larger for 6s than for 5d or 6p electrons. The various relativistic effects on valence electrons are discussed in detail to determine the proper level of the approximation for the valence electron calculations of systems with heavy elements. An effective core potential system has been developed for heavy atoms in which relativistic effects are included in the effective potentials.
- Research Organization:
- California Univ., Berkeley (USA). Lawrence Berkeley Lab.
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 5274489
- Report Number(s):
- LBL-6962
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ATOMS
COUPLING
DIFFERENTIAL EQUATIONS
DIRAC EQUATION
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY LEVELS
ENERGY RANGE
EQUATIONS
GOLD
HARTREE-FOCK METHOD
INTERMEDIATE COUPLING
L-S COUPLING
METALS
MOLECULES
NONMETALS
RARE GASES
RELATIVISTIC RANGE
TRANSITION ELEMENTS
WAVE EQUATIONS
XENON
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ATOMS
COUPLING
DIFFERENTIAL EQUATIONS
DIRAC EQUATION
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY LEVELS
ENERGY RANGE
EQUATIONS
GOLD
HARTREE-FOCK METHOD
INTERMEDIATE COUPLING
L-S COUPLING
METALS
MOLECULES
NONMETALS
RARE GASES
RELATIVISTIC RANGE
TRANSITION ELEMENTS
WAVE EQUATIONS
XENON