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# JAHN-TELLER AND SPIN-ORBIT COUPLING IN THE $^{2}E$ GROUND STATE OF $CF_{3}O$ AND $CF_{3}S$

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/13519

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 Title: JAHN-TELLER AND SPIN-ORBIT COUPLING IN THE $^{2}E$ GROUND STATE OF $CF_{3}O$ AND $CF_{3}S$ Creators: Barckholtz, Timothy A.; Miller, Terry A. Issue Date: 1996 Abstract: The electronic spectra of the $\tilde{A}^{A}\leftrightarrow \tilde{X}^{E}$ transition of the $CF_{3}O$ and $CF_{3}S$ radicals are complex because of Jahn-Teller activity in the $^{2}E$ ground states. Proper analyses of the spectra require the inclusion of both Jahn-Teller activity in the $^{2}E$ ground states. Proper analyses of the spectra require the inclusion of both Jahn-Teller coupling and spin-orbit coupling. For $CF_{3}O_{3}$ the couplings are similar in magnitude whereas in $CF_{3}S$ 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. URI: http://hdl.handle.net/1811/13519 Other Identifiers: 1996-RC-11