Abstract
A b initio effective spin-orbit operators, based on relativistic effective core potentials, are used to determine the spin-orbit coupling constants for CH(X 2Πr), OH(X 2Πi), SiH(X 2Πr), CO+(A 2Πi), CO(a 3Πr), and SiO(b 2Πr). In comparison with experimental and ab initio values all electron values are very favorable.
Keywords
Ab initioSpin–orbit interactionAb initio quantum chemistry methodsRelativistic quantum chemistryAtomic physicsCoupling constantChemistrySpin (aerodynamics)Orbit (dynamics)PhysicsComputational chemistryQuantum mechanicsThermodynamicsMolecule
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Publication Info
- Year
- 1982
- Type
- article
- Volume
- 76
- Issue
- 7
- Pages
- 3834-3836
- Citations
- 26
- Access
- Closed
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Cite This
Walter J. Stevens,
Morris Krauss
(1982).
<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective spin-orbit operators for use in atomic and molecular structure calculations. Results for CH, OH, SiH, CO+, CO, and SiO.
The Journal of Chemical Physics
, 76
(7)
, 3834-3836.
https://doi.org/10.1063/1.443428
Identifiers
- DOI
- 10.1063/1.443428