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Periodic perturbations of a polymer


The reduction of the short range translational symmetry of a polymer chain (caused by, for example, the loss of an isoconformational structure) is accommodated as a periodic perturbation in a semi-empirical tight-binding LCAO calculation. Using the results of a calculation on an unperturbed chain in a perturbational mixing procedure an energy matrix can be calculated whose order is equal to (or even less than) that of the unperturbed structure. The method is applied to the generation of various chain conformations from all-trans polyacetylene and is shown to work successfully.

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Morton-Blake, D.A. Periodic perturbations of a polymer. Theoret. Chim. Acta 59, 213–227 (1981).

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Key words

  • Crystal orbitals
  • Periodic perturbations
  • conformations of polyacetylene
  • cis- and trans-chain segments