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dc.creatorEl-Khoury, P. Z.en_US
dc.creatorTarnovsky, A. Nen_US
dc.creatorOlivucci, M.en_US
dc.date.accessioned2009-07-29T12:53:40Z
dc.date.available2009-07-29T12:53:40Z
dc.date.issued2009en_US
dc.identifier2009-WJ-06en_US
dc.identifier.urihttp://hdl.handle.net/1811/38220
dc.descriptionAuthor Institution: Department of Chemistry and Center for Photochemical Sciences, Bowling Green State University, Bowling Green, OH 43403en_US
dc.description.abstractThe 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.en_US
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleSTRUCTURE OF THE PHOTOCHEMICAL REACTION PATHWAYS POPULATED VIA THE PROMOTION of CF$_2$I$_2$ and CH$_2$I$_2$ INTO THEIR FIRST ELECTRONICALLY EXCITED STATESen_US
dc.typeArticleen_US


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