Theoretica chimica acta

, Volume 53, Issue 1, pp 65–74 | Cite as

Ab initio Studies on polymers

II. All-trans polyene
  • Alfred Karpfen
  • Jordan Petkov
Original Investigations

Abstract

Ab initio crystal orbital calculations have been performed on the infinite all-trans polyene. A structure with rc=c= 1.346 Å, r c-c = 1.446 Å, r c-h = 1.08 Å, and ∢CCC = 125.3 ° was found to be most stable. The most important force constants, the band structure and the density of states were determined as well.

Key words

Polyene, all-trans ∼ 

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Copyright information

© Springer-Verlag 1979

Authors and Affiliations

  • Alfred Karpfen
    • 1
  • Jordan Petkov
    • 1
  1. 1.Institut für Theoretische Chemie und Strahlenchemie der Universität WienWähringerstr. 17Austria

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