Structure of the Photochemical Reaction Pathways Populated via the Promotion of CF_2I_2 and CH_2I_2 Into Their First Electronically Excited States

Details Structure of the Photochemical Reaction Pathways Populated via the Promotion of CF_2I_2 and CH_2I_2 Into Their First Electronically Excited States Structure of the Photochemical Reaction Pathways Populated via the Promotion of CF_2I_2 and CH_2I_2 Into Their First Electronically Excited States

Jun 2009

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009mss..confewj06e&link_type=abstract

"International Symposium On Molecular Spectroscopy, 64th Meeting, Held 22-26 June, 2009 at Ohio State University. http://molspec

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Mini-Symposium: Conical Intersections

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The photochemical reaction pathways following the promotion of CF_2I_2 and CH_2I_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_2I_2* and CH_2I_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.

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