The DOI matches its Crossref record; 23 of the 23 references it cites were found in a registry or an index.
Role of nuclear tunneling in aqueous ferrous–ferric electron transfer
Abstract
By computer simulation and also by analytical methods we have computed the nuclear tunneling enhancement of the rate for ferrous–ferric exchange in water. The model we have examined is the one studied earlier where we treated water as a classical liquid [R. A. Kuharski, J. S. Bader, D. Chandler, M. Sprik, M. L. Klein, and R. W. Impey, J. Chem. Phys. 89, 3248 (1988)]. But now we treat water quantum mechanically and find that the tunneling enhancement is a factor of 60 in the rate constant. Further, as observed experimentally, we find that the isotope shift on the rate when changing from D2O to H2O is approximately a factor of 2. The computer simulation aspects of these calculations employ path integral methods and a novel partitioning of the free energy associated with electron transfer. Our results show that it is insufficient to quantize only the atoms composing the ligands. The quantum dynamics of water molecules beyond the first solvation shell prove quite significant.
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Cites
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The Franck-Condon Principle and Its Application to Crystals
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Chandler, D., & Wolynes, P. G. (1981) · The Journal of Chemical Physics · doi:10.1063/1.441588 · Cited by 1,307
Self-citationElectron Transfer Between Biological Molecules by Thermally Activated Tunneling
Hopfield, J. J. (1974) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.71.9.3640 · Cited by 918
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Thermal electron transfer reactions in polar solvents
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Semiclassical limit of quantum mechanical transition state theory for nonseparable systems
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Rigorous formulation of quantum transition state theory and its dynamical corrections
Voth, G. A., Chandler, D., & Miller, W. H. (1989) · The Journal of Chemical Physics · doi:10.1063/1.457242 · Cited by 564
Self-citationMolecular model for aqueous ferrous–ferric electron transfer
Kuharski, R. A., Bader, J. S., Chandler, D., Sprik, M., Klein, M. L., & Impey, R. W. (1988) · The Journal of Chemical Physics · doi:10.1063/1.454929 · Cited by 464
Self-citationCharge Transfer Processes in Condensed Media
Ulstrup, J. (1979) · Lecture Notes in Chemistry · doi:10.1007/978-3-642-93116-1 · Cited by 444
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Proton-coupled electron transfer
Huynh, M. H. V., & Meyer, T. J. (2007) · Chemical Reviews · doi:10.1021/cr0500030 · Cited by 1,659
Third-order nonlinear time domain probes of solvation dynamics
Joo, T., Jia, Y., Yu, J.-Y., Lang, M. J., & Fleming, G. R. (1996) · The Journal of Chemical Physics · doi:10.1063/1.471276 · Cited by 485
Quantum and classical relaxation rates from classical simulations
Bader, J. S., & Berne, B. J. (1994) · The Journal of Chemical Physics · doi:10.1063/1.466780 · Cited by 417
Self-citationVibrational Modes and the Dynamic Solvent Effect in Electron and Proton Transfer
Barbara, P. F., Walker, G. C., & Smith, T. P. (1992) · Science · doi:10.1126/science.256.5059.975 · Cited by 273
The Redfield Equation in Condensed‐Phase Quantum Dynamics
Pollard, W. T., Felts, A. K., & Friesner, R. A. (1996) · Advances in Chemical Physics · doi:10.1002/9780470141526.ch3 · Cited by 141
Metadata
- Authors
- Bader, J. S., Kuharski, R. A., & Chandler, D.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1990-07-01
- Volume
- 93
- Issue
- 1
- Pages
- 230-236
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1997680438
- Cited by
- 272
- References
- 23
- FWCI
- 17.37
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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