Abstract
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.
Keywords
Relativistic quantum chemistryPhysicsValence (chemistry)GaussianAtomic physicsExcitationAtom (system on chip)Quantum mechanics
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Publication Info
- Year
- 1987
- Type
- article
- Volume
- 87
- Issue
- 5
- Pages
- 2812-2824
- Citations
- 762
- Access
- Closed
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Cite This
L.A. LaJohn,
P. A. Christiansen,
Richard B. Ross
et al.
(1987).
<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> relativistic effective potentials with spin–orbit operators. III. Rb through Xe.
The Journal of Chemical Physics
, 87
(5)
, 2812-2824.
https://doi.org/10.1063/1.453069
Identifiers
- DOI
- 10.1063/1.453069