Quantum-chemical study of the vibronic structure of the phosphorescence and T1→Tn absorption spectra of naphthalene

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The vibronic structure of the phosphorescence spectrum of naphthalene is calculated from ab initio and semiempirical geometries and force-fields of the S0 and T1 states. An excellent agreement with the experiment is obtained. The final triplet state in the triplet→triplet absorption spectrum is identified as 3 3B3g state and the vibronic structure of the 1 3B1u→3 3B3g transition is found in a good agreement with the experimental spectrum. The wavefunction of the 3 3B3g state is dominated by the same electronic configurations as that of the lowest triplet of the same symmetry.