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On the Electronic Spectra of a Molecular Bridge Under Non-Equilibrium Electric Potential Conditions

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Advances in the Theory of Atomic and Molecular Systems

Part of the book series: Progress in Theoretical Chemistry and Physics ((PTCP,volume 20))

Abstract

The linear response of the electronic density of a molecular based junction under potential bias conditions to a probing polarizing perturbation is calculated to model the electronic spectra. It is shown that steady flux conditions lead to dramatic effects on the electronic spectra of the confined system. The non-equilibrium conditions enable electronic transitions that are otherwise forbidden. The implemented methodology uses the Keldysh contour formalism to express the electronic equations of motion. The related time correlation Green Functions are then solved for in the full frequency representation and at the linear response level.

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Author information

Authors and Affiliations

  1. The University of Michigan, 48109, Ann Arbor, Michigan, USA

    Alexander Prociuk & Barry D. Dunietz

Authors
  1. Alexander Prociuk
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  2. Barry D. Dunietz
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Corresponding author

Correspondence to Alexander Prociuk .

Editor information

Editors and Affiliations

  1. Department of Chemistry, Michigan State University, 48824, East Lansing, MI, USA

    Piotr Piecuch

  2. Laboratoire de Chimie Physique, CNRS and UPMC, 11 rue Pierre et Marie Curie, 75005, Paris, France

    Jean Maruani

  3. Instituto de Física Fundamental CSIC, Serrano, 123, E-28006, Madrid, Spain

    Gerardo Delgado-Barrio

  4. Physical & Theoretical Chemistry Laboratory, University of Oxford, South Parks Rd, OX1 3QZ, Oxford, United Kingdom

    Stephen Wilson

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Prociuk, A., Dunietz, B.D. (2009). On the Electronic Spectra of a Molecular Bridge Under Non-Equilibrium Electric Potential Conditions. In: Piecuch, P., Maruani, J., Delgado-Barrio, G., Wilson, S. (eds) Advances in the Theory of Atomic and Molecular Systems. Progress in Theoretical Chemistry and Physics, vol 20. Springer, Dordrecht. https://doi.org/10.1007/978-90-481-2985-0_13

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