Abstract
Three basis sets (minimal s–p, extended s–p, and minimal s–p with d functions on second row atoms) are used to calculate geometries and binding energies of 24 molecules containing second row atoms. d functions are found to be essential in the description of both properties for hypervalent molecules and to be important in the calculations of two-heavy-atom bond lengths even for molecules of normal valence.
Keywords
Hypervalent moleculeMoleculeValence (chemistry)Basis (linear algebra)Atom (system on chip)Atomic physicsBond lengthBinding energyBasis setChemistryMolecular orbitalComputational chemistryMolecular physicsPhysicsMathematicsQuantum mechanicsGeometryPhysical chemistry
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Publication Info
- Year
- 1976
- Type
- article
- Volume
- 64
- Issue
- 12
- Pages
- 5142-5151
- Citations
- 622
- Access
- Closed
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Cite This
John B. Collins,
Paul von Ragué Schleyer,
J. Stephen Binkley
et al.
(1976).
Self-consistent molecular orbital methods. XVII. Geometries and binding energies of second-row molecules. A comparison of three basis sets.
The Journal of Chemical Physics
, 64
(12)
, 5142-5151.
https://doi.org/10.1063/1.432189
Identifiers
- DOI
- 10.1063/1.432189