Mode-coupling theory for reaction dynamics in liquids
Statistical Mechanics
2009-11-10 v2
Abstract
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.
Cite
@article{arxiv.cond-mat/0312120,
title = {Mode-coupling theory for reaction dynamics in liquids},
author = {Nurit Shental and Eran Rabani},
journal= {arXiv preprint arXiv:cond-mat/0312120},
year = {2009}
}
Comments
7 pages, 3 figures