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Solution reaction path Hamiltonian for reactions in polar solvents. I. Formulation
Abstract
A solution reaction path Hamiltonian (SRPH) is constructed for heavy particle charge transfer reactions in a nondissipative polar solvent. This formulation includes anharmonicities arising from, e.g., potential anharmonicity and reaction path curvature. The SRPH is used in conjunction with variational transition state theory (VTST) to obtain an expression for the reaction rate constant. This expression generalizes the van der Zwan–Hynes rate theory to include the influence of anharmonic effects as well as nonequilibrium solvation. A discussion of the reaction path in solution and its departure from an equilibrium solvation perspective is given.
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Cited by
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
Cramer, C. J., & Truhlar, D. G. (1999) · Chemical Reviews · doi:10.1021/cr960149m · Cited by 2,308
Current Status of Transition-State Theory
Truhlar, D. G., Garrett, B. C., & Klippenstein, S. J. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp953748q · Cited by 2,279
Biochemistry and Theory of Proton-Coupled Electron Transfer
Migliore, A., Polizzi, N. F., Therien, M. J., & Beratan, D. N. (2014) · Chemical Reviews · doi:10.1021/cr4006654 · Cited by 520
Nonequilibrium solvation effects on reaction rates for model SN2 reactions in water
Gertner, B. J., Wilson, K. R., & Hynes, J. T. (1989) · The Journal of Chemical Physics · doi:10.1063/1.455864 · Cited by 318
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Metadata
- Authors
- Lee, S., & Hynes, J. T.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1988-06-01
- Volume
- 88
- Issue
- 11
- Pages
- 6853-6862
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2015087450
- Cited by
- 163
- References
- 0
- FWCI
- 5.11
- Type
- journal article
- Language
- en
- Open access
- closed
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