Skip to main content
SpringerLink
Log in

AB Initio Calculation of the Polarizability and Hyperpolarizabilrties of Infinite Periodic Polymers by the Sum-Overstates approach

  • Published:
MRS Online Proceedings Library Aims and scope

Abstract

We investigate the applicability of the Genkin-Mednis perturbative approach to the ab initio calculation of the static (hyper)polarizabilities of infinite periodic polymers. Test calculations on molecular hydrogen and polyacetylene chains are presented to assess some of the computational problems inherent to the method.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. Nonlinear Optical Properties of Organic and Polymeric Materials, edited by D.J. Williams (Am. Chem. Soc. Symp. Series 233, Washington, 1983).

  2. Nonlinear Optical Properties of Organic Molecules and Crystals, edited by D.S. Chemla and J. Zyss (Academic Press, New York, 1987).

  3. V.P. Bodart, J. Delhalle, J.M. André, J.Zyss, Can. J. Chem. ó¿ 1631 (1985); in Polvdia-cetylenes ; Synthesis, Structure and Electronic Properties, edited by D. Bloor and R.R. Chance (Martinus Nijhof, Dordrecht, 1985).

  4. J.M. André, C. Barbier, V.P. Bodart, J. Delhalle, in Ref.[2], Vol.2, pp. 137–158.

  5. J.M. Zyman, Principles of the Theory of Solids (Cambridge University Press, Cambridge, 1964), pp.15–19.

  6. C. Cojan, G.P. Agrawal, C. Flytzanis, Phys. Rev. B 15, 909 (1977).

    Article  CAS  Google Scholar 

  7. G.P. Agrawal, C. Cojan, C. Flytzanis, Phys. Rev. B 17, 776 (1978).

    Article  CAS  Google Scholar 

  8. V.M. Genkin and P.M. Mednis, Zh. Eksp. Teor. Fiz. 54, 1137 (1968) [Sov. Phys. JETP 27, 609 (1968)].

    CAS  Google Scholar 

  9. C. Barbier, Chem. Phys. Lett., in press (1987).

  10. C. Flytzanis, in Ref. [2], pp.121–135.

  11. For a recent review, see J.M. André, Adv. Quant. Chem. 12, 65 (1980).

    Article  Google Scholar 

  12. F.B. Hildebrand, Introduction to Numerical Analysis (McGraw-Hill, New York, 1956), pp. 82–84.

  13. Ref. [12], p.75.

  14. W.J. Hehre, R.F. Stewart, J.A. Pople, J. Chem. Phys. 51, 2657 (1969).

    Article  CAS  Google Scholar 

  15. A. Karpfen and J. Petkov, Theor. Chim. Acta 53, 65 (1979).

    Article  CAS  Google Scholar 

  16. J.M. André, J. Delhalle, G. Kapsomos, G. Leroy, Chem. Phys. Lett. 14, 485 (1972).

    Article  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Laboratoire de Chimie Théorique Appliquée, Centre de Recherches sur les Matériaux Avancés, Facultés Universitaires Notre-Dame de la Paix, B-5000, Namur, Belgium

    Christian Barbier, Joseph Delhalle & Jean-Marie Andre

Authors
  1. Christian Barbier
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Joseph Delhalle
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Jean-Marie Andre
    View author publications

    You can also search for this author in PubMed Google Scholar

Rights and permissions

Reprints and permissions

About this article

Cite this article

Barbier, C., Delhalle, J. & Andre, JM. AB Initio Calculation of the Polarizability and Hyperpolarizabilrties of Infinite Periodic Polymers by the Sum-Overstates approach. MRS Online Proceedings Library 109, 143–148 (1987). https://doi.org/10.1557/PROC-109-143

Download citation

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1557/PROC-109-143

Search

Navigation