Abstract
Abstract Fully numerical two‐dimensional Hartree–Fock–Slater calculations are reported for the diatomic molecules B 2 , C 2 , N 2 , CO, O 2 , F 2 , and BF. The model is identical to Becke's but the numerical method is different. Fully numerical ground‐state total and orbital energies are reported for the first time. The basis‐set truncation error in the LCAO calculations of Dunlap, Connolly, and Sabin influence the third and fourth decimals (in a.u.) of E T and ϵ i respectively. Benchmarks of improved accuracy are provided for dissociation energies, bond lengths, and electronic multipole moments for future assessment of basis‐set errors.
Keywords
Diatomic moleculeBasis setHartree–Fock methodMultipole expansionAtomic physicsChemistryBond-dissociation energyDissociation (chemistry)Ground statePhysicsMoleculeQuantum mechanicsPhysical chemistry
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Publication Info
- Year
- 1985
- Type
- article
- Volume
- 27
- Issue
- 5
- Pages
- 601-612
- Citations
- 64
- Access
- Closed
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Cite This
Leif Laaksonen,
Dage Sundholm,
Pekka Pyykkö
(1985).
Two‐Dimensional, fully numerical molecular calculations. IV. hartree–fock–slater results on second‐row diatomic molecules.
International Journal of Quantum Chemistry
, 27
(5)
, 601-612.
https://doi.org/10.1002/qua.560270509
Identifiers
- DOI
- 10.1002/qua.560270509