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Theories of Molecular Reaction DynamicsThe Microscopic Foundation of Chemical Kinetics$
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Niels E. Henriksen and Flemming Y. Hansen

Print publication date: 2008

Print ISBN-13: 9780199203864

Published to Oxford Scholarship Online: January 2010

DOI: 10.1093/acprof:oso/9780199203864.001.0001

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Introduction to condensed-phase dynamics

Introduction to condensed-phase dynamics

(p.223) 9 Introduction to condensed-phase dynamics
Theories of Molecular Reaction Dynamics

Niels E. Henriksen

Flemming Y. Hansen

Oxford University Press

This chapter discusses chemical reactions in solution; first, how solvents modify the potential energy surface of the reacting molecules, and second the role of diffusion. As a first approximation, solvent effects are described by models where the solvent is represented by a dielectric continuum, focusing on the Onsager reaction-field model for solvation of polar molecules. The reactants of bimolecular reactions are brought into contact by diffusion, and the interplay between diffusion and chemical reaction that determines the overall reaction rate is described. The solution to Fick's second law of diffusion, including a term describing bimolecular reaction, is discussed. The limits of diffusion control and activation control, respectively, are identified. It concludes with a stochastic description of diffusion and chemical reaction based on the Fokker–Planck equation, which includes the diffusion of particles interacting via a potential U(r).

Keywords:   solvation, Onsager model, diffusion, diffusion control, activation control, Fokker–Planck equation

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