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The effect of ring opening on the MOs of a cyclic polymer

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Abstract

The usual Born-Kármán boundary conditions applied in a tight-binding calculation of a cyclic polymer are relaxed by mixing the Bloch MOs of a particular band under a perturbation which creates certain states associated with the newly-formed ends of the polymer and which have energies outside the range of the particular band.

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Authors and Affiliations

  1. Department of Chemistry, Trinity College, Dublin, Ireland

    David A. Morton-Blake

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  1. David A. Morton-Blake
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Morton-Blake, D.A. The effect of ring opening on the MOs of a cyclic polymer. Theoret. Chim. Acta 51, 85–95 (1979). https://doi.org/10.1007/BF00554093

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