Abstract
Ab initio calculations have been carried out for the singlet and triplet excited states of naphthalene. Excitation energies have been calculated using multiconfigurational second order perturbation theory (CASPT2). The study comprises a total of 32 states, ten singlet and ten triplet excited states, in addition to the 1a u→3s, 3p, dipole-allowed 3d, and 2b 1u→3s, 3p Rydberg states. Computed excitation energies and oscillator strengths make possible confident assignments of the main features reported in the singlet-singlet and triplet-triplet experimental spectra.
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