Advertisement

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)

Abstract

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.

Keywords

Force Constant Equilibrium Geometry Ground State Property Alternant Structure Equilibrium Bond Distance 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. [1]
    G. Del Re, J. Ladik and G. Biczo, Phys. Rev., 155, 997 (1967)Google Scholar
  2. [2]
    J.M. Andre, L. Gouverneur and G. Leroy, Intern. J. Quantum Chem., 1, 451 (1967)Google Scholar
  3. [3]
    See the literature survey given by M. Kertesz in this volumeGoogle Scholar
  4. [4]
    A. Karpfen and P. Schuster, Chem. Phys. Lett., 44, 459 (1976)Google Scholar
  5. [5]
    M. Kertesz, J. Koller and A. Azman, Theoret. Chim. Acta, 41, 89 (1976)Google Scholar
  6. [6]
    M. Kertesz, J. Koller and A. Azman, J. Chem. Phys., 68, 2779 (1978)Google Scholar
  7. [7]
    A. Karpfen, Theoret. Chim. Acta, 50, 49 (1978)Google Scholar
  8. [8]
    A. Karpfen, Chem. Phys. Lett., in pressGoogle Scholar
  9. [9]
    A. Karpfen, J. Phys. C, in pressGoogle Scholar
  10. [10]
    A. Karpfen and J. Petkov, Solid State Comm., in pressGoogle Scholar
  11. [11]
    A. Karpfen and J. Petkov, submitted for publicationGoogle Scholar
  12. [12]
    A. Karpfen, submitted for publicationGoogle Scholar
  13. [13]
    V.I. Kasatochkin, V.M. Mel'nichenko and V.M. Elizen, Visokomol. Soed., A17, 1883 (1975)Google Scholar
  14. [14]
    A.A. Ovchinnikov, I.I. Ukrainsky and G.V. Kventsel, Soviet Phys. Uspekhi, 15, 575 (1973)Google Scholar
  15. [15]
    B. Hudson and B. Kohler, Ann. Rev. Phys. Chem., 25, 437 (1974)Google Scholar
  16. [16]
    D. Wöhrle, Adv. Polym. Sci., Fortschr. Hochpolym.-Forschung, 10, 35 (1972)Google Scholar
  17. [17]
    J.M. Andre and G. Leroy, Intern. J. Quantum Chem., 5, 557 (1971)Google Scholar
  18. [18]
    M. Kertesz, J. Koller and A. Azman, J. Chem. Phys., 67, 1180 (1977)Google Scholar
  19. [19]
    R. Peierls, Quantum Theory of Solids (Oxford University, New York, 1955), p. 108Google Scholar
  20. [20]
    P.O. Löwdin, Adv. Phys.,5, 1 (1956)Google Scholar
  21. [21]
    P.O. Löwdin, Adv. Quantum Chem., 5, 185 (1970)Google Scholar
  22. [22]
    S.B. Cox and J.L. Fry, J. Comp. Phys., 23, 42 (1977)Google Scholar
  23. [23]
    See the contribution of J.L. Calais in this volumeGoogle Scholar
  24. [24]
    H.J. Koehler and H. Lischka, Chem. Phys. Lett., 58, 185 (1978)Google Scholar

Copyright information

© Springer-Verlag 1980

Authors and Affiliations

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

Personalised recommendations