Knowledge Bank

The electronic spectra of the $A~A\leftrightarrow X~E$ transition of the $CF3O$ and $CF3S$ radicals are complex because of Jahn-Teller activity in the $\mathrm{<mrow\; data-mjx-texclass="ORD">2</mrow>}E$ ground states. Proper analyses of the spectra require the inclusion of both Jahn-Teller activity in the $\mathrm{<mrow\; data-mjx-texclass="ORD">2</mrow>}E$ ground states. Proper analyses of the spectra require the inclusion of both Jahn-Teller coupling and spin-orbit coupling. For $CF3O3$ the couplings are similar in magnitude whereas in $CF3S$ the spin-orbit coupling clearly dominates, although Jahn-Teller coupling cannot be ignored. The analysis of the emission spectra have included first-order and second-order Jahn-Teller coupling constants in each of the three Jahn-Teller active e modes, as well as spin-orbit coupling. Results of our analyses will be presented along with improvements to the computational program.