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image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao https://doi.org/10.1...arrow_drop_down
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
https://doi.org/10.1103/physre...
Article . 1988 . Peer-reviewed
License: APS Licenses for Journal Article Re-use
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Effects of the Hubbard interaction and electrostatic pinning in polyacetylene

Authors: , Hicks; , Tinka Gammel J;

Effects of the Hubbard interaction and electrostatic pinning in polyacetylene

Abstract

Abstract : The discrete model for the coupled electron phonon system in polyacetylene has been extended to include the electronic effects of electrostatic pinning and the Hubbard interaction in the unrestricted Hartree-Fock approximation. To fit experimental structural data, the Hamiltonian also includes the lattice kinetic energy and the coupling of several vibrational degrees of freedom. This model is then used to self-consistently determine the electronic eigenstates and the structural configuration for an odd-membered ring. The electronic states from this equilibrium configuration are then used to calculate the charge and spin density, optical absorption, and the single-electron loop corrections to the dynamical matrix. The resulting vibrational modes are examined and used in conjunction with self-consistent electronic states to calculate the infrared-absorption spectra. Assuming that the pinning arises from an oppositely charged soliton on an adjacent chain leads to a pinning frequency of approx. 500 cm, in excellent agreement with observed results. A value for the Hubbard interaction of 4 eV leads to an excellent fit for the rest of the infrared spectra and the optical absorption for both a charged and a neutral soliton. Polyacetylene, Polythiophene, Defect vibration, Thiophenes, Infrared spectroscopy, Polymers, Reprints.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
34
Average
Top 10%
Top 10%
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