Ab initio relativistic effective potentials with spin--orbit operators. IV. Cs through Rn
- Department of Chemistry and Chemical Engineering, Stevens Institute of Technology, Hoboken, NJ (USA)
- Department of Chemistry, Clarkson University, Potsdam, NY (USA)
{ital Ab} {ital initio} averaged relativistic effective core potentials (AREP) and spin--orbit (SO) operators are reported for the elements Cs through Rn. Two sets have been calculated for certain elements to provide AREPs with varying core/valence space definitions thereby permitting the treatment of core--valence correlation interactions. The AREPs and SO operators are tabulated as expansions in Gaussian-type functions (GTF). GTF valence basis sets for the lowest energy state of each atom are tabulated. The reliability of the AREPs and SO operators is gauged by comparing calculated atomic excitation energies and SO splitting energies with all-electron relativistic values. Calculated atomic excitation energies are found to agree to 0.12 eV and SO energies to 3.4%.
- OSTI ID:
- 6162463
- Journal Information:
- Journal of Chemical Physics; (USA), Vol. 93:9; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ASTATINE
ELECTRONIC STRUCTURE
BARIUM
BISMUTH
CESIUM
GOLD
HAFNIUM
IRIDIUM
LANTHANUM
LEAD
MERCURY
OSMIUM
PLATINUM
POLONIUM
RADON
RHENIUM
TANTALUM
THALLIUM
TUNGSTEN
ELECTRON CORRELATION
L-S COUPLING
POTENTIALS
RADIATIVE CORRECTIONS
RELATIVITY THEORY
ALKALI METALS
ALKALINE EARTH METALS
CORRECTIONS
CORRELATIONS
COUPLING
ELEMENTS
FIELD THEORIES
FLUIDS
GASES
GENERAL RELATIVITY THEORY
HALOGENS
INTERMEDIATE COUPLING
METALS
NONMETALS
PLATINUM METALS
RARE EARTHS
RARE GASES
TRANSITION ELEMENTS
640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory