Keywords

Ab initioWave functionSiliconIonic bondingSpin (aerodynamics)Spin–orbit interactionChemistryAtomic physicsAb initio quantum chemistry methodsFock spaceElectronic structureDirac (video compression format)Relativistic quantum chemistryOrbit (dynamics)PhysicsComputational chemistryQuantum mechanicsIonMolecule

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<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 core potentials including relativistic effects. V. SCF calculations with ω–ω coupling including results for Au2+, TlH, PbS, and PbSe

A b initio self-consistent field calculations are reported for a series of diatomic molecules using relativistic effective core potentials (REP) and basis sets appropriate for ω...

1980 The Journal of Chemical Physics 70 citations

Publication Info

Year
1982
Type
article
Volume
86
Issue
3
Pages
320-324
Citations
40
Access
Closed

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Walter J. Stevens, Morris Krauss (1982). AB initio effective spin—orbit operators for use in atomic and molecular structure calculations. Results for carbon and silicon. Chemical Physics Letters , 86 (3) , 320-324. https://doi.org/10.1016/0009-2614(82)80214-5

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DOI
10.1016/0009-2614(82)80214-5