Quantum Reaction Rates

Friday, July 27, 2007 - 11:20am - 11:40am
EE/CS 3-180
Raymond Kapral (University of Toronto)
The calculation of quantum reaction rates in condensed phase
systems from the perspective of quantum-classical Liouville dynamics
will be described. The rate problem will be cast in a form that
involves quantum equilibrium sampling combined with quantum-classical
dynamics for the evolution. Application to proton transfer in the
condensed phase and polar molecule nanoclusters will be described.
The results of simulations of nonadiabatic reaction rates
using a surface-hopping scheme based on quantum-classical Liouville
dynamics will be presented. The dynamic and structural factors that
influence the rate and reaction mechanism will be discussed.