Nonradiative transitions in benzene. Pt. 3

Calculations of nonradiative rates from excess energy levels of the S1 singlet state in benzene and deuterobenzene are presented. It is shown that calculations with a complete basis set lead to non-Condon effects which lie in the range of a factor of about 2-3 for the S1 → S0 transition. Non-Condon matrix elements as well as non-Condon generating functions are developed. The results suggest that the development of more elaborate and more far-reaching concepts of the non-Condon models is necessary. (orig.)