Professor Todd Martinez of the University of Illinois is supported by a CAREER grant from the Theoretical and Computational Chemistry program to develop theoretical tools that address nonadiabatic effects on gas- and condensed-phase chemical reaction dynamics. Photochemical cis/trans isomerizations and ring opening/closing processes will be investigated using calculations of potential energy surfaces, their couplings, and multiple electronic state nuclear dynamics. Improved continuum models for predicting electronic structure in solution and quasi-ligand approaches for reducing the number of electrons explicitly considered will be employed. Novel educational ideas include incorporating organic photochemistry examples and modern computational chemistry software into undergraduate and graduate physical chemistry courses. Photochemical processes are important in vision and biosynthesis of vitamin D as well as synthetic organic photochemistry. A detailed understanding of the electronic structure and dynamics of these reactions will increase our ability to design new photochemical synthetic routes or control known photochemical reactions. Incorporating these research topics into college chemistry courses allows students to see the relationship between concepts and real-world applications.
