Journal of the American Chemical Society, Vol.127, No.15, 5720-5726, 2005
Systematic control of photochemistry: The dynamics of photoisomerization of a model cyanine dye
On-the-fly CASSCF nonadiabatic dynamics have been used to model the trans-cis isomerization of a model cyanine dye. Our results show that the photochemical generation of the trans versus cis product is dynamically controlled by the presence of an extended cis-trans conical intersection seam that persists along all torsional angles. This in turn suggests that the photochemistry could be completely controlled by controlling the distribution of momentum components in a wave packet excited by laser photolysis in a coherent control experiment.