Franck—condon factors of the T1 ? S0 radiative and nonradiative transitions of naphthalene-h8 and -d8-a correlation function analysis

Franck—Condon factors for the T₁ ? S₀ transition in naphthalene-h₈ and naphthalene-d₈ are calculated employing the correlation function approach which allows us to investigate the distribution of the released electronic energy among the normal modes of the Final ground state. The relevant coupling parameters relating to geometry, frequency and anharmonicity changes due to excitation are included. Those related to geometry changes are obtained from the vibronic intensities of the phosphorescence spectrum as well as from a calculation implementing a semi-empirical relation between bond order and bond length. The calculated nonradiative rates compare well with the experimental rates in terms of absolute magnitude and deuterium effect. The semi-empirical calculations of the ribtonic intensities provide detailed information about force fields that are otherwise indistinguishable on the basis of their ability to reproduce infrared frequencies.