Electronic structure and properties of naphthalene, its anion, cation and triplet

Abstract

Gaussian orbital LCAO m.o. calculations are reported for naphthalene, its lowest π-triplet, anion and cation. Energies, population analysis indices, spin properties, charge densities, second moments and the potential at each atom are compared and discussed. The σ-electron core is reasonably constant across the series, and the Mulliken gross populations are consistent with those calculated from simple semi-empirical π-electron theories where the Pairing theorem holds.