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Theoretical calculation of the electro-absorption spectrum of the alpha-sexithiophene single crystal

J. Chem. Phys. 117, 1328 (2002); doi:10.1063/1.1484378

Issue Date: 15 July 2002

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Marcin Andrzejak, Piotr Petelenz, and Michal Slawik
K. Guminski Department of Theoretical Chemistry, Jagiellonian University, ul. Ingardena 3, 30-060 Kraków, Poland

R. W. Munn
Department of Chemistry, UMIST, P.O. Box 88, Manchester M60 1QD, United Kingdom
An extended two-dimensional analogue of the Merrifield model of the mixing between Frenkel and charge-transfer excitons is used to calculate the electro-absorption spectrum of the alpha-sexithiophene single crystal. The model reflects the symmetry of the crystal and takes into account all the major interactions between the molecules. The input parameters are estimated from independent quantum-chemical and micro-electrostatic calculations. The simulated spectrum is in very good agreement with experiment, both in shape and in absolute amplitude. The results demonstrate that the eigenstates of the crystal between 2.55 and 2.85 eV are primarily of charge-transfer parentage, so that charge-transfer contributions dominate the electro-absorption spectrum in that region. This first successful reproduction of the electro-absorption spectrum of a single crystal is a stringent test of the theoretical description that confirms its validity. ©2002 American Institute of Physics.
History: Received 1 February 2002; accepted 17 April 2002
Permalink: http://link.aip.org/link/?JCPSA6/117/1328/1
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KEYWORDS and PACS

Keywords
PACS
  • 78.20.Jq
    Optical properties, condensed-matter spectroscopy and other interactions of radiation and particles with condensed matter Optical properties of bulk materials and thin films Electrooptical effects
  • 71.70.Jp
    Electronic structure of bulk materials Level splitting and interactions Nuclear states and interactions
  • 61.50.Ah
    Structure of solids and liquids; crystallography Crystalline state Theory of crystal structure, crystal symmetry; calculations and modeling
  • YEAR: 2002

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