STRUCTURE OF THE PHOTOCHEMICAL REACTION PATHWAYS POPULATED VIA THE PROMOTION of CF$_2$I$_2$ and CH$_2$I$_2$ INTO THEIR FIRST ELECTRONICALLY EXCITED STATES
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Publisher:Ohio State University
The photochemical reaction pathways following the promotion of CF$_2$I$_2$ and CH$_2$I$_2$ into their lowest lying electronically excited states are reported. The pathways are mapped using the complete active space self-consistent field (CASSCF) method. The S$_0$ to S$_1$ transitions in both molecules are found to be n to sigma* type transitions. The relaxation of the electronically excited CF$_2$I$_2$* and CH$_2$I$_2$* molecules from the initially excited Frank-Condon (FC) region to the product wells on the ground-state potential energy surface are found to occur via conical intersections. The results from our computational investigations explain the selectivity of photoproduct formation previously observed in gas-phase experiments on one hand, where some obvious conclusions about the condensed-phase photochemistry of these molecules can also be drawn.
Author Institution: Department of Chemistry and Center for Photochemical Sciences, Bowling Green State University, Bowling Green, OH 43403
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