Abstract
A simple level of ab initio molecular orbital theory with a split-valence shell basis with d-type polarization functions (6–31G*) is used to predict equilibrium geometries for the ground and some low-lying excited states of AHn molecules and cations where A is carbon, nitrogen, oxygen or fluorine. The results are shown to be close to the limit for single determinant wave functions in cases where corresponding computations with more extensive bases are available. Comparison with experimental results also shows good agreement although a systematic underestimation of bond lengths up to 3 per cent is evident. For systems where no experimental data are available, the results provide predictions of equilibrium geometry.
Keywords
Excited stateChemistryAb initioAtomic physicsMolecular orbitalBasis setBond lengthNon-bonding orbitalMolecular physicsMoleculeComputational chemistryPhysicsDensity functional theory
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Publication Info
- Year
- 1974
- Type
- article
- Volume
- 27
- Issue
- 1
- Pages
- 209-214
- Citations
- 2216
- Access
- Closed
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Cite This
P. C. Hariharan,
John A. Pople
(1974).
Accuracy of AH<sub><i>n</i></sub>equilibrium geometries by single determinant molecular orbital theory.
Molecular Physics
, 27
(1)
, 209-214.
https://doi.org/10.1080/00268977400100171
Identifiers
- DOI
- 10.1080/00268977400100171