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Theoretical Studies of Ultrafast Electron Transfer Reactions in Condensed Phases

In: High Performance Computing in Science and Engineering, Munich 2004

Author

Listed:
  • Ivan Kondov

    (Technische Universität München, Theoretische Chemie)

  • Haobin Wang

    (MSC 3C New Mexico State University, Department of Chemistry and Biochemistry)

  • Michael Thoss

    (Technische Universität München, Theoretische Chemie)

Abstract

In this report we present dynamical simulations of ultrafast electron transfer (ET) reactions in mixed valence compounds in solution and at dye-semiconductor interfaces. The dynamical calculations are based on the self-consistent hybrid approach. To study the ET dynamics we consider the population dynamics of the donor/acceptor states as well as pump-probe spectra for these reactions. In addition, results of electronic structure calculations for small models of dye-semiconductor complexes are presented.

Suggested Citation

  • Ivan Kondov & Haobin Wang & Michael Thoss, 2005. "Theoretical Studies of Ultrafast Electron Transfer Reactions in Condensed Phases," Springer Books, in: Siegfried Wagner & Werner Hanke & Arndt Bode & Franz Durst (ed.), High Performance Computing in Science and Engineering, Munich 2004, pages 211-223, Springer.
    • Handle: RePEc:spr:sprchp:978-3-540-26657-0_19
    DOI: 10.1007/3-540-26657-7_19
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