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Dynamics of ion pair interconversion in a polar solvent.
- Source :
- Journal of Chemical Physics; 11/15/1990, Vol. 93 Issue 10, p7137, 11p
- Publication Year :
- 1990
-
Abstract
- The reaction rate and mechanism of the interconversion between a contact ion pair and solvent separated ion pair in model polar solvents is investigated by molecular dynamics (MD) simulation. The full rate constant for the model reaction is estimated from the product of the transition state theory (TST) rate constant, determined from the potential of mean force between the ions in an equilibrium solvent, and the transmission coefficient, which depends on the details of the dynamics. The collective character of the solvent motion in the reaction barrier crossing is examined in some detail, and the important role of solvent dynamics in causing the reaction rate to markedly deviate from the TST rate is discussed. The MD results are compared with the predictions of Kramers and Grote–Hynes theories. [ABSTRACT FROM AUTHOR]
- Subjects :
- SOLVENTS
MOLECULAR dynamics
CHEMICAL kinetics
IONS
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 93
- Issue :
- 10
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 7644673
- Full Text :
- https://doi.org/10.1063/1.459437