Ab initio relativistic effective potentials with spin--orbit operators. III. Rb through Xe

Journal Article · Tue Sep 01 04:00:00 EDT 1987 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.453069· OSTI ID:6322705

LaJohn, L A; Christiansen, P A; Ross, R B; Atashroo, T; Ermler, W C

A refined version of the ''shape consistent'' effective potential procedure of Christiansen, Lee, and Pitzer was used to compute averaged relativistic effective potentials (AREP) and spin--orbit operators for the elements Rb through Xe. Particular attention was given to the partitioning of the core and valence space and, where appropriate, more than one set of potentials is provided. These are tabulated in analytic form. Gaussian basis sets with contraction coefficients for the lowest energy state of each atom are given. The reliability of the transition metal AREPs was examined by comparing computed atomic excitation energies with accurate all-electron relativistic values. The spin--orbit operators were tested in calculations on selected atoms.

• Research Organization: Department of Chemistry, Clarkson University, Potsdam, New York 13676
• OSTI ID: 6322705
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 87:5; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ATOMS
CORRECTIONS
COUPLING
ELECTRONIC STRUCTURE
ELEMENTS
FIELD THEORIES
GENERAL RELATIVITY THEORY
INTERMEDIATE COUPLING
L-S COUPLING
METALS
POTENTIALS
RADIATIVE CORRECTIONS
RELATIVITY THEORY
TECHNETIUM
TRANSITION ELEMENTS
YTTRIUM