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A quantum molecular dynamics study of exciton self-trapping in conjugated polymers: Temperature dependence and spectroscopy

J. Chem. Phys. 112, 7684 (2000); doi:10.1063/1.481379

Issue Date: 1 May 2000

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Mark N. Kobrak and Eric R. Bittner
Department of Chemistry, University of Houston, Houston, Texas 77204
We examine the dynamics of exciton self-trapping in conjugated polymer systems using mixed quantum-classical molecular dynamics. The model treats the exciton as a two-dimensional quantum mechanical wave function representing a particle/hole quasiparticle interacting with a classical vibrational lattice [M. N. Kobrak and E. R. Bittner, J. Chem. Phys. 112, 5399 (2000)]. We show that the dynamics are influenced strongly by thermal disorder in the lattice, and that there is a dramatic change in the self-trapping mechanism as temperature increases. At low temperatures, the rate of localization is limited by the time required for the vibrational lattice to respond to the creation of the particle–hole pair, while at higher temperatures thermal disorder permits localization on time scales limited primarily by electronic response. We simulate the time-resolved fluorescence spectrum for the model system, and compare the temperature dependence of the spectrum to recent time-resolved fluorescence upconversion studies on polydiacetylene derivatives. ©2000 American Institute of Physics.
History: Received 12 October 1999; accepted 9 February 2000
Permalink: http://link.aip.org/link/?JCPSA6/112/7684/1
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KEYWORDS and PACS

Keywords
PACS
  • 71.35.-y
    Electronic structure Excitons and related phenomena
  • 78.55.Kz
    Optical properties, condensed-matter spectroscopy and other interactions of radiation and particles with condensed matter Photoluminescence Solid organic materials
  • 78.47.+p
    Optical properties, condensed-matter spectroscopy and other interactions of radiation and particles with condensed matter Time-resolved optical spectroscopies and other ultrafast optical measurements in condensed matter
  • YEAR: 2000

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ISSN:
0021-9606 (print)   1089-7690 (online)
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