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Mode-coupling theory for reaction dynamics in liquids

Nurit Shental·Eran Rabani
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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.

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Nurit Shental, Eran Rabani. 2003-12-29. Mode-coupling theory for reaction dynamics in liquids. https://doi.org/10.1063/1.1667879

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