CAREER: Theoretical Investigation of Non-adiabatic Chemical Dynamics in Solution

University Of Washington, Seattle WA

Investigators

Abstract

Oleg Prezhdo of the University of Washington is supported by a CAREER grant from the Theoretical and Computational Chemistry Program to develop and employ nonadiabatic molecular dynamics to study differences in chemical reactivity between gas- and solution-phase due to nonradiative relaxation. Applications include the photoisomerization and cyclization of cis-stilbene, and the photochemistry of chlorine dioxide relevant to stratospheric ozone depletion. As part of his education plan, Prezhdo will equip undergraduate physical chemistry courses with lecture templates and computational exercises in statistical mechanics, develop a graduate-level special topics class, and collaborate with Eastern European universities on distance learning. Molecular mechanisms of energy flow associated with chemical events in solution will be investigated by theoretical methods developed to treat condensed phase simulations. These studies will reveal the importance of quantum dynamical effects in processes of relevance to materials and biochemistry. This research is closely aligned with complementary educational activities including course development and international cooperation.