Abstract
The self-consistent field—molecular orbital method including configuration interaction is utilized for the study of the π-electronic structure of the five-membered heterocyclic molecule furan. The calculation proceeds through the density matrix formalism of McWeeny. A judicious choice of the two empirical core parameters for oxygen, along with the semiempirical approximations of Pariser and Parr, leads to a satisfactory description of the ionization potential, electronic spectra, and chemical reactivity of furan.
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