
doi: 10.1007/bf00527419
LCAO-SCF calculations with four different sets of parameters are given for the π-electron structure of pyrrole. The aim was mainly to discuss whether such a kind of calculations could account for the molecular properties, or the σ system ought to be explicitly included. The effects of different values for the integrals were discussed by comparing final results, concerning both the ground state and the excited states. A good agreement with experimental data was obtained. The usual limited configuration mixing on our SCF results, leading to a poor agreement for the energies as well as to a lack of qualitative sequence of intensities, does not allow a clear interpretation of the U.V. spectrum.
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