Ab initio spin-coupled calculations have been performed which show that the correlatedπ-type electrons in naphthalene are described well in terms of ten distinct, localized, non-orthogonal orbitals, with contributions from various different modes of pairing up the electron spins; we find that the three Kekulé-type structures dominate the wavefunction, and we estimate the resonance energy.
M. Sironi, D. L. Cooper, J. Gerratt and M. Raimondi, J. Chem. Soc., Chem. Commun., 1989, 675 DOI: 10.1039/C39890000675
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