Abstract
Using CH fragments to obtain an optimized cluster, a model calculation has been made for polyacetylene. The model reproduces the bond alternation as expected due to Peierls condition. After removing the errors due to a finite length of the chain, a complete rotational potential energy surface has been generated for the cis-transoidal isomer of polyacetylene. The potential depends upon rotations about two successive single bonds in the backbone. The potential surface indicates the possibility of formation of a super helix.
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© 1987 Plenum Press, New York
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Darsey, J.A., Kestner, N.R., Rao, B.K. (1987). A Fragment Cluster Study of Polyacetylene. In: Jena, P., Rao, B.K., Khanna, S.N. (eds) Physics and Chemistry of Small Clusters. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-0357-3_21
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DOI: https://doi.org/10.1007/978-1-4757-0357-3_21
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