Effect of the donor-bridge energy gap on the electron-transfer mechanism in donor-bridge-acceptor systems

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

The effect of the energy gap between donor and bridge states in the electron transfer of a double mutant photosynthetic purple bacterial reaction center is thoroughly investigated using a recently introduced modified on-the-fly filtered propagator important path integral formalism. By decomposition of the reduced density matrix of a system coupled to a dissipative environment, partial contributions of incoherent hopping, coherent superexchange, and partially coherent hopping transport to the overall electron or charge transfer are evaluated. Within the tight-binding donor-bridge-acceptor model, the three mechanisms coexist for a wide range of donor-bridge energy gap values, and the governing mechanism changes from incoherent hopping to partially coherent hopping and eventually to coherent superexchange as the donor-bridge energy gap becomes large.

Original languageEnglish
Pages (from-to)11829-11835
Number of pages7
JournalJournal of Physical Chemistry B
Volume109
Issue number23
DOIs
Publication statusPublished - 2005 Jun 16

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electron transfer
Energy gap
Electrons
Charge transfer
charge transfer
formalism
Decomposition
decomposition
propagation

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

Cite this

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title = "Effect of the donor-bridge energy gap on the electron-transfer mechanism in donor-bridge-acceptor systems",
abstract = "The effect of the energy gap between donor and bridge states in the electron transfer of a double mutant photosynthetic purple bacterial reaction center is thoroughly investigated using a recently introduced modified on-the-fly filtered propagator important path integral formalism. By decomposition of the reduced density matrix of a system coupled to a dissipative environment, partial contributions of incoherent hopping, coherent superexchange, and partially coherent hopping transport to the overall electron or charge transfer are evaluated. Within the tight-binding donor-bridge-acceptor model, the three mechanisms coexist for a wide range of donor-bridge energy gap values, and the governing mechanism changes from incoherent hopping to partially coherent hopping and eventually to coherent superexchange as the donor-bridge energy gap becomes large.",
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Effect of the donor-bridge energy gap on the electron-transfer mechanism in donor-bridge-acceptor systems. / Sim, Eun Ji.

In: Journal of Physical Chemistry B, Vol. 109, No. 23, 16.06.2005, p. 11829-11835.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Effect of the donor-bridge energy gap on the electron-transfer mechanism in donor-bridge-acceptor systems

AU - Sim, Eun Ji

PY - 2005/6/16

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AB - The effect of the energy gap between donor and bridge states in the electron transfer of a double mutant photosynthetic purple bacterial reaction center is thoroughly investigated using a recently introduced modified on-the-fly filtered propagator important path integral formalism. By decomposition of the reduced density matrix of a system coupled to a dissipative environment, partial contributions of incoherent hopping, coherent superexchange, and partially coherent hopping transport to the overall electron or charge transfer are evaluated. Within the tight-binding donor-bridge-acceptor model, the three mechanisms coexist for a wide range of donor-bridge energy gap values, and the governing mechanism changes from incoherent hopping to partially coherent hopping and eventually to coherent superexchange as the donor-bridge energy gap becomes large.

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