2 9 D ec 2 00 3 M ode - coupling theory for reaction dynam ics in liquids
نویسنده
چکیده
A theory for chem icalreaction dynam ics in condensed phase system s based on the generalized Langevin form alism of G rote and Hynes is presented. A m icroscopic approach to calculate the dynam ic friction isdeveloped within the fram ework ofa com bination ofkinetic and m ode-coupling theories. The approach provides a powerfulanalytic toolto study chem icalreactions in realistic condensed phase environm ents. The accuracy ofthe approach is tested for a m odelisom erization reaction in a Lennard-Jones uid. G ood agreem ent is obtained for the transm ission coe cient at di erentsolvent densities,in com parison with num ericalsim ulations based on the reactiveux approach.
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