Abstract
An SCF LCAO MO ground-state wavefunction is presented for the pyrrole molecule. All electrons, σ and π, are considered, and all the necessary many-center integrals are included in this work. The analysis of the wavefunction reveals that there is a strong two-way charge transfer on the nitrogen atom. (This reopens the problem of the validity of π-electron computations, as discussed in the paper.) The lowest π-electron MO is below the highest σ electron. The hybridization of the σ electrons in the carbon and nitrogen atoms is not s1p2, but deviates strongly for the nitrogen atom and slightly for the carbon atoms.
Keywords
Wave functionAtomic physicsLinear combination of atomic orbitalsChemistryElectronGround stateAtom (system on chip)MoleculeElectronic structureAtomic orbitalPhysicsComputational chemistryQuantum mechanics
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Publication Info
- Year
- 1967
- Type
- article
- Volume
- 46
- Issue
- 12
- Pages
- 4725-4730
- Citations
- 145
- Access
- Closed
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Cite This
E. Clementi,
H. Clementi,
Daly Davis
(1967).
Study of the Electronic Structure of Molecules. III. Pyrrole Ground-State Wavefunction.
The Journal of Chemical Physics
, 46
(12)
, 4725-4730.
https://doi.org/10.1063/1.1840626
Identifiers
- DOI
- 10.1063/1.1840626