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Local Density Approximation Calculation of the Conformation and Electronic Structure of Poly(fluoroethylene)s
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    Local Density Approximation Calculation of the Conformation and Electronic Structure of Poly(fluoroethylene)s
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    Department of Physics, University of Antwerp (RUCA), B-2020 Antwerpen, Belgium
    Chair for Theoretical Chemistry, Friedrich-Alexander Universiy of Erlangen-Nürnberg, Egerland Strasse 3, D-91058, Erlangen, Germany
    U.S. Naval Research Laboratory, Washington, D.C. 20375
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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2000, 104, 29, 6809–6816
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    https://doi.org/10.1021/jp9928661
    Published June 29, 2000
    Copyright © 2000 American Chemical Society

    Abstract

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    A series of density functional calculations of the structural and electronic properties of all six different fluorinated polyethylenes with several different dihedral angles are performed using two different local density approximations (LDA's), the Gáspár−Kohn−Sham and the Perdew−Zunger ones. The geometrical parameters are optimized simultaneously for the stable conformation of poly(tetrafluoroethylene) and poly(difluoroethylene). The torsional potential curves for all the poly(fluoroethylene)s show an absolute minimum at dihedral angles other than 180°, corresponding to a nonplanar conformation. For poly(difluoroethylene), the absolute minimum is found at the gauche form. The valence and conduction bands as well as the Mulliken populations are calculated and compared with other theoretical calculations and experimental results.

    Copyright © 2000 American Chemical Society

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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2000, 104, 29, 6809–6816
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jp9928661
    Published June 29, 2000
    Copyright © 2000 American Chemical Society

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