Ab initio calculations on polyyne, polyene and polymethineimine

  • A. Karpfen
II. Theoretical Approaches for Ordered Systems
Part of the Lecture Notes in Physics book series (LNP, volume 113)


Ab initio crystal orbital studies have been performed on the three idealized polymers polyyne, polyene and polymethineimine. Equilibrium geometries, force constants, band structures, and densities of states have been determined. For all three polymers structures with alternating bond distances have been found to be most stable. The energetic differences to the structures with equal bond lengths are, however, small.


Force Constant Equilibrium Geometry Ground State Property Alternant Structure Equilibrium Bond Distance 
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Copyright information

© Springer-Verlag 1980

Authors and Affiliations

  • A. Karpfen
    • 1
  1. 1.Institut für Theoretische Chemie und Strahlenchemie der Universität WienWienAustria

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