Theoretical Studies of Nonadiabatic Photoinitiated Processes in Complex Systems

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This award is funded under the American Recovery and Reinvestment Act of 2009.Spiridoula Matsika of Temple University is supported by an award from the Theoretical and Computational Chemistry program to develop and use theoretical models to understand photo-initiated phenomena in biologically relevant systems. In particular, she and her research group are studying the photo-initiated processes of pi-stacked dimers of nucleobases, to establish how the pi stacking changes the fluorescent properties of fluorescent analogs. The PI and coworkers are developing new local multireference configuration interaction methods that will allow efficient study of these relatively large systems. One primary emphasis is on the role of nonadiabatic phenomena, such as conical intersections, on the dynamics of biological systems.Photo-initiated processes, the subject of this work, play an important role in photosynthesis, vision, and photochemical damage and repair in DNA. These processes are facilitated by conical intersections, one primary subject of this study.