Theoretical investigation of the effects of solvent on the ۱۱Bu ۲۱Ag internal conversion decay in octatetraene

The all-trans-۱,۳,۵,۷-octatetraene has two close-lying lowest singlet excited electronic states -the ionic ۱۱Bu electronic state, and the covalent ۲۱Ag electronic state which lies lower than the ۱۱Bu state. In condensed phases, excitation to ۱۱Bu state is typically followed by fast relaxation to the ۲۱Ag state, which is responsible for the red-shifted fluorescence emission spectra. It is the purpose of this article to calculate and compare the internal conversion decay rate constants of the all-trans-۱,۳,۵,۷-octatetraene (hereafter, simply referred to as ”octatetraene”) in the condensed and gas phases.

کلیدواژه ها:

Duschinsky parameter ، Internal conversion ، Phase-dependency