1 research outputs found
Mode-coupling theory for reaction dynamics in liquids
A theory for chemical reaction dynamics in condensed phase systems based on
the generalized Langevin formalism of Grote and Hynes is presented. A
microscopic approach to calculate the dynamic friction is developed within the
framework of a combination of kinetic and mode-coupling theories. The approach
provides a powerful analytic tool to study chemical reactions in realistic
condensed phase environments. The accuracy of the approach is tested for a
model isomerization reaction in a Lennard-Jones fluid. Good agreement is
obtained for the transmission coefficient at different solvent densities, in
comparison with numerical simulations based on the reactive-flux approach.Comment: 7 pages, 3 figure