With this grant in the Theoretical and Computational Program of the Chemistry Division, Professor Tannor will study a wide variety of three-dimensional photodissociation and reactive scattering processes using converged quantum mechanical time dependent wavepacket methods. The results of the computations will aid experimentalists in interpreting the mechanisms of exceedingly rapid chemical reactions. Experimental data for these fast reactions is just now emerging from Zewail's group at the California Institute of Technology. Experimental absorption, emission and final product measurements will be modeled. The processes to be studied include ozone photodissociation, IHI(-) photodissociation, H3+ predissociation, H+H2 reactive scattering and polyene spectroscopy and photochemistry. The results will be visualized by viewing the three-dimensional wavepacket trajectories as a function of time, using 3-D computer graphics. A novel and efficient set of computational techniques will be employed, involving the synthesis of FFT and DVR methods, and propagation in the Interaction Representation.
