RC11 10min11:28
JAHN-TELLER AND SPIN-ORBIT COUPLING IN THE 2E GROUND STATE OF CF3O AND CF3S.

TIMOTHY A. BARCKHOLTZ AND TERRY A. MILLER, Laser Spectroscopy Facility, Department of Chemistry, The Ohio State University, Columbus, Ohio 43210.

The electronic spectra of the A 2A \leftrightarrow X 2E transition of the CF3O and CF3S radicals are complex because of Jahn-Teller activity in the 2E ground states. Proper analyses of the spectra require the inclusion of both Jahn-Teller coupling and spin-orbit coupling. For CF3O, 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.