Abstract
Fully optimized SCF wavefunctions using minimum Slater-type basis sets have been obtained for BH3, NH3, C2H2, C2H4, HCN, and H2CO. Calculations employing anisotropic minimum basis sets are reported for NH3, H2O, HCN, and H2CO. The lower SCF energies of the calculations for anisotropic sets are primarily due to a reduction in electron–electron repulsion. Improvements in calculated dipole moments occur when independent p-orbital components are used to describe lone pairs and covalent bonds. A geometry-optimized calculation for H2O is also reported.
Keywords
Wave functionAtomic orbitalAnisotropyDipoleChemistryBasis (linear algebra)Basis setBasis functionSlater determinantSlater-type orbitalAtomic physicsComputational chemistryMolecular orbitalLone pairElectronPhysicsLinear combination of atomic orbitalsQuantum mechanicsDensity functional theoryMoleculeGeometryMathematics
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Publication Info
- Year
- 1969
- Type
- article
- Volume
- 51
- Issue
- 12
- Pages
- 5229-5235
- Citations
- 67
- Access
- Closed
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Cite This
Eugene Switkes,
Richard M. Stevens,
William N. Lipscomb
(1969).
Polyatomic SCF Calculations Utilizing Anisotropic Basis Sets of Slater-type Orbitals.
The Journal of Chemical Physics
, 51
(12)
, 5229-5235.
https://doi.org/10.1063/1.1671937
Identifiers
- DOI
- 10.1063/1.1671937