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 atoms Li through Ar. These are tabulated in analytic form. Small optimized Gaussian basis sets with expansion coefficients for the lowest energy state for each atom are given and the reliability of the potentials relative to all electric calculations is discussed. Finally a procedure for computing molecular moments and Breit corrections is suggested.
Keywords
GaussianAb initioRelativistic quantum chemistryPhysicsAtom (system on chip)Spin (aerodynamics)Basis (linear algebra)Atomic physicsAb initio quantum chemistry methodsOrbit (dynamics)Quantum mechanicsMathematicsThermodynamicsMoleculeGeometry
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Publication Info
- Year
- 1985
- Type
- article
- Volume
- 82
- Issue
- 6
- Pages
- 2664-2671
- Citations
- 644
- Access
- Closed
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Cite This
Luis F. Pacios,
P. A. Christiansen
(1985).
<i>Ab initio</i> relativistic effective potentials with spin-orbit operators. I. Li through Ar.
The Journal of Chemical Physics
, 82
(6)
, 2664-2671.
https://doi.org/10.1063/1.448263
Identifiers
- DOI
- 10.1063/1.448263