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Some aspects of electron-transfer reaction dynamics

Publication ,  Journal Article
Onuchic, JN; Beratan, DN; Hopfield, JJ
Published in: Journal of Physical Chemistry
January 1, 1986

We prissent a simple, but complete, quantum mechanical model for electron transfer. It contains the elements necessary to calculate a rate: electron, reaction coordinate(s), and bath. The completeness of the model allows analysis of the dynamical aspects of the transfer (validity of the nonadiabatic, Born-Oppenheimer, and Condon approximations, for example). Interaction between the reaction coordinate(s) and the bath is discussed for "weak" and "strong" coupling, and the rate expression is derived in these limits. A model for donor and acceptor vibronic wave functions is solved exactly by using a molecular orbital approach. The rates are calculated from these states and a comparison with the standard Born-Oppenheimer/Condon result is made. The nature of the "inverted" effect is found to depend on transfer distance and details of the vibronic coupling. © 1986 American Chemical Society.

Duke Scholars

Published In

Journal of Physical Chemistry

DOI

ISSN

0022-3654

Publication Date

January 1, 1986

Volume

90

Issue

16

Start / End Page

3707 / 3721
 

Citation

APA
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ICMJE
MLA
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Onuchic, J. N., Beratan, D. N., & Hopfield, J. J. (1986). Some aspects of electron-transfer reaction dynamics. Journal of Physical Chemistry, 90(16), 3707–3721. https://doi.org/10.1021/j100407a045
Onuchic, J. N., D. N. Beratan, and J. J. Hopfield. “Some aspects of electron-transfer reaction dynamics.” Journal of Physical Chemistry 90, no. 16 (January 1, 1986): 3707–21. https://doi.org/10.1021/j100407a045.
Onuchic JN, Beratan DN, Hopfield JJ. Some aspects of electron-transfer reaction dynamics. Journal of Physical Chemistry. 1986 Jan 1;90(16):3707–21.
Onuchic, J. N., et al. “Some aspects of electron-transfer reaction dynamics.” Journal of Physical Chemistry, vol. 90, no. 16, Jan. 1986, pp. 3707–21. Scopus, doi:10.1021/j100407a045.
Onuchic JN, Beratan DN, Hopfield JJ. Some aspects of electron-transfer reaction dynamics. Journal of Physical Chemistry. 1986 Jan 1;90(16):3707–3721.

Published In

Journal of Physical Chemistry

DOI

ISSN

0022-3654

Publication Date

January 1, 1986

Volume

90

Issue

16

Start / End Page

3707 / 3721