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A dynamic model for exciton self-trapping in conjugated polymers. II. Implementation
We examine the electronic and vibrational dynamics of a model conjugated polymer using a particle–hole treatment for electronic excitation described in Ref. . We observe the transition from a del...

A dynamic model for exciton self-trapping in conjugated polymers. I. Theory

J. Chem. Phys. 112, 5399 (2000); doi:10.1063/1.481109

Issue Date: 22 March 2000

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Mark N. Kobrak and Eric R. Bittner
Department of Chemistry, University of Houston, Houston, Texas 77204
In this article we present a time-dependent quantum/classical model for the dynamics of excitons in photoexcited conjugated polymer systems. Within this model, the excitation is treated quantum mechanically as a fully correlated electron/hole pair that interacts self-consistently with the vibrational motions of the polymer lattice. Spin and spatial symmetry considerations allow us to segregate singlet and triplet components into odd and even parity manifolds upon exchange of coordinates. We adapt the parameters used in various semiempirical models to produce a Hamiltonian that is continuous in the two-dimensional space and integrate the coupled equations of motion for the exciton wave function and the lattice. Ths approach includes the electronic correlations necessary to reproduce excitonic behavior and allows the study of both singlet and triplet exciton states. In this article, we use the approach to study the structure and formation of a self-trapped exciton at T = 0 K starting from an initially free state. Within our model, the net stabilization of the singlet exciton upon localization is 238  cm–1 indicating that self-trapped exciton states in these systems are weakly bound relative to a free exciton. ©2000 American Institute of Physics.
History: Received 3 September 1999; accepted 20 December 1999
Permalink: http://link.aip.org/link/?JCPSA6/112/5399/1
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ERRATA and EDITORIALLY RELATED

Erratum
  1. Erratum: "A dynamic model for exciton self-trapping in conjugated polymers. II. Implementation" [J. Chem. Phys. 112, 5410 (2000)]
    Mark N. Kobrak et al.
    J. Chem. Phys. 113, 891 (2000)
Related Articles
  1. A dynamic model for exciton self-trapping in conjugated polymers. II. Implementation
    Mark N. Kobrak et al.
    J. Chem. Phys. 112, 5410 (2000)

KEYWORDS and PACS

Keywords
PACS
  • 71.35.Aa
    Electronic structure Excitons and related phenomena Frenkel excitons and self-trapped excitons
  • 63.20.-e
    Lattice dynamics Phonons in crystal lattices
  • YEAR: 2000

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PUBLICATION DATA

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