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Study of the Electronic Structure of Molecules. III. Pyrrole Ground-State Wavefunction
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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.
Title: Study of the Electronic Structure of Molecules. III. Pyrrole Ground-State Wavefunction
Description:
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.
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