Keywords

PseudopotentialSpinorMolecular orbitalRelativistic quantum chemistryBasis (linear algebra)PhysicsAtomic orbitalFock spaceSymmetry (geometry)Spin (aerodynamics)Quantum mechanicsMatrix (chemical analysis)ChemistryMathematicsMoleculeElectronGeometry

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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
1979
Type
article
Volume
65
Issue
3
Pages
537-541
Citations
93
Access
Closed

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P. Hafner, W. H. Eugen Schwarz (1979). Molecular spinors from the quasi-relativistic pseudopotential approach. Chemical Physics Letters , 65 (3) , 537-541. https://doi.org/10.1016/0009-2614(79)80287-0

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DOI
10.1016/0009-2614(79)80287-0