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Dynamics of charge transfer: rate processes formulated with nonequilibrium Green's functions.

Authors
  • Yeganeh, Sina
  • Ratner, Mark A
  • Mujica, Vladimiro
Type
Published Article
Journal
The Journal of Chemical Physics
Publisher
AIP Publishing
Publication Date
Apr 28, 2007
Volume
126
Issue
16
Pages
161103–161103
Identifiers
PMID: 17477582
Source
Medline
License
Unknown

Abstract

The authors examine the connection between electron transport under bias in a junction and nonadiabatic intramolecular electron transfer (ET). It is shown that under certain assumptions it is possible to define a stationary current that allows the computation of the intramolecular transfer rate using the same formalism that is employed in the description of transport. They show that the nonequilibrium Green's function formalism of quantum transport can be used to calculate the ET rate. The formal connection between electron transport and electron transfer is made, and they work out the simple case of an electronic level coupled to a vibrational mode representing a thermal bath and show that the result is the same as expected from a Fermi golden rule treatment, and in the high-temperature limit yields the Marcus electron transfer theory. The usefulness of this alternative formulation of rates is discussed.

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