DOI: 10.1063/1.459733. Molecular-dynamics simulation for a model nonadiabatic proton transfer reaction in solution

Molecular-dynamics simulation for a model nonadiabatic proton transfer reaction in solution

10.1063/1.459733

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

It is shown how a dynamical theory for proton transfer rates in solution can be implemented in a molecular-dynamics simulation for a model reaction system. The reaction is in the nonadiabatic limit, in which the transfer occurs via quantum tunneling of the proton. The importance of the coupling of the proton to the solvent and to an intramolecular vibration is illustrated, and the simulation results are successfully compared with analytic rate-constant expressions in several limiting regimes.

Bibliography

Borgis, D., & Hynes, J. T. (1991). Molecular-dynamics simulation for a model nonadiabatic proton transfer reaction in solution. The Journal of Chemical Physics, 94(5), 3619â3628.

Authors 2

Daniel Borgis (first)
James T. Hynes (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:46 a.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 5:28 p.m.)
Indexed	1 month, 3 weeks ago (July 2, 2025, 1:51 p.m.)
Issued	34 years, 5 months ago (March 1, 1991)
Published	34 years, 5 months ago (March 1, 1991)
Published Print	34 years, 5 months ago (March 1, 1991)

Funders 0

None

BibTeX

@article{Borgis_1991, title={Molecular-dynamics simulation for a model nonadiabatic proton transfer reaction in solution}, volume={94}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.459733}, DOI={10.1063/1.459733}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Borgis, Daniel and Hynes, James T.}, year={1991}, month=mar, pages={3619–3628} }

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