Molecular control of electron and hole transfer processes: Theory and applications

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Recent decades have seen remarkable advances in microscopic understanding of electron transfer (ET) processes in widely ranging contexts, including solid-state, liquid solution, and complex biological assemblies. The primary goal of this chapter is to report recent advances in the modeling, calculation, and analysis of electronic coupling in complex molecular aggregates, thereby allowing an assessment of current progress toward the goal of molecular-level control and design. The control of electron transfer kinetics (i.e., enhancing desired processes, while inhibiting others) involves, of course, system energetics (especially activation and reorganization energies) as well as electronic coupling, which is most directly relevant only after ... continued below

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98 p.

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Newton, M.D. & Cave, R.J. February 1, 1996.

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  • Newton, M.D. Brookhaven National Lab., Upton, NY (United States). Dept. of Chemistry
  • Cave, R.J. Harvey Mudd Coll., Claremont, CA (United States). Dept. of Chemistry

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Description

Recent decades have seen remarkable advances in microscopic understanding of electron transfer (ET) processes in widely ranging contexts, including solid-state, liquid solution, and complex biological assemblies. The primary goal of this chapter is to report recent advances in the modeling, calculation, and analysis of electronic coupling in complex molecular aggregates, thereby allowing an assessment of current progress toward the goal of molecular-level control and design. The control of electron transfer kinetics (i.e., enhancing desired processes, while inhibiting others) involves, of course, system energetics (especially activation and reorganization energies) as well as electronic coupling, which is most directly relevant only after the system has reached the appropriate point (or region) along the reaction coordinate. Nevertheless, to focus the discussion in this chapter, the authors will consider such energetics, and the associated molecular and solvent coordinates which control then, only to the extent that they bear on the analysis of the electronic coupling. In the following sections they first discuss the formulation of basic ET models, including the definition of initial and final states, the role of orbitals and 1-particle models in a many-electron context, the utility of various effective Hamiltonians, and the role of vibronic as well as purely electronic effects. With these theoretical tools in hand, they then examine very recent applications to complex molecular systems using the techniques of computational quantum chemistry, followed by detailed analysis of the numerical results. They then conclude with some comments regarding the current ``state of the art`` and remaining challenges.

Physical Description

98 p.

Notes

OSTI as DE96005295

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  • Other Information: PBD: [1996]

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  • Other: DE96005295
  • Report No.: BNL--62564
  • Grant Number: AC02-76CH00016
  • DOI: 10.2172/188546 | External Link
  • Office of Scientific & Technical Information Report Number: 188546
  • Archival Resource Key: ark:/67531/metadc668421

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Office of Scientific & Technical Information Technical Reports

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  • February 1, 1996

Added to The UNT Digital Library

  • June 29, 2015, 9:42 p.m.

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  • Nov. 24, 2015, 12:58 p.m.

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Newton, M.D. & Cave, R.J. Molecular control of electron and hole transfer processes: Theory and applications, report, February 1, 1996; Upton, New York. (digital.library.unt.edu/ark:/67531/metadc668421/: accessed January 23, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.