Intramolecular Interactions and Deuteration Effect in Nonradiative Deactivation of Lowest Triplet State of Anthracene and Naphthalene

摘要

In the approximation of nonadiabatic interactions and considering all out-of-plane vibrational modes to be promoting ones, we calculate changes in the rate constants T~(s) K_(dg)~(s) of the nonradiative degradation T_(1)~(s) -> S_(0) of in-plane spin (s) triplet states as a result of the complete deuteration of anthracene and naphthalene molecules. We examine how the deuteration, the frequency factor, and the shape of promoting vibrational modes affect the squared matrix elements of both nonadiabatic coupling and adiabatic vibronically induced spin-orbit (VISO) coupling of electronic states. The compensation effect of spin-orbit interactions in structural elements of the carbon backbone of the anthracene molecule is ascertained.