Ab initio relativistic effective potentials with spin--orbit operators. IV. Cs through Rn

Journal Article · Thu Nov 01 04:00:00 EST 1990 · Journal of Chemical Physics; (USA)

DOI:https://doi.org/10.1063/1.458934· OSTI ID:6162463

Ross, R B; Powers, J M; Atashroo, T; Ermler, W C ^[1]; LaJohn, L A; Christiansen, P A ^[2]

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1. Department of Chemistry and Chemical Engineering, Stevens Institute of Technology, Hoboken, NJ (USA)
2. 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), Journal Name: Journal of Chemical Physics; (USA) Vol. 93:9; ISSN JCPSA; ISSN 0021-9606
• Country of Publication: United States
• Language: English

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Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ALKALI METALS
ALKALINE EARTH METALS
ASTATINE
BARIUM
BISMUTH
CESIUM
CORRECTIONS
CORRELATIONS
COUPLING
ELECTRON CORRELATION
ELECTRONIC STRUCTURE
ELEMENTS
FIELD THEORIES
FLUIDS
GASES
GENERAL RELATIVITY THEORY
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INTERMEDIATE COUPLING
IRIDIUM
L-S COUPLING
LANTHANUM
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MERCURY
METALS
NONMETALS
OSMIUM
PLATINUM
PLATINUM METALS
POLONIUM
POTENTIALS
RADIATIVE CORRECTIONS
RADON
RARE EARTHS
RARE GASES
RELATIVITY THEORY
RHENIUM
TANTALUM
THALLIUM
TRANSITION ELEMENTS
TUNGSTEN