Special Issue on Computational Polymer Science. I. Ab-initio LCAO Hartree-Fock Molecular Orbital Study on the Cubic Hyperpolarizabilitiy of Conjugated Oligmers.

DOI

Bibliographic Information

Other Title
  • 特集　高分子計算機科学　Ｉ　非経験的分子軌道法による共役系オリゴマーの３次非線形分極率計算

Abstract

Ab-initio LCAO CPHF (Coupled perturbed Hatree-Fock) study was performed to calculate the longitudinal cubic hyperpolarizability of the polyacetylene and polydiacetylene oligomers. The theoretical calculation successfully reproduced the experimentally measured non-resonant THG values of the hyperpolarizabilities of the polyacetylene oligomers. The effect of the conjugation pattern on the hyperpolarizability was investigated. The hyperpolarizability of the polyacetylene oligomers was found to be larger than that of the polydiacetylene ones. We could estimate the order of the nonlinearity of corresponding polymer systems from the results of oligomer calculations. These reconfirmed the spatial locality of the process in the nonlinear optical phenomena.

Journal

  • KOBUNSHI RONBUNSHU

    KOBUNSHI RONBUNSHU 51 (4), 223-227, 1994

    The Society of Polymer Science, Japan

Keywords

Details 詳細情報について

  • CRID
    1390282681499518720
  • NII Article ID
    130003837408
  • DOI
    10.1295/koron.51.223
  • ISSN
    18815685
    03862186
  • Text Lang
    ja
  • Data Source
    • JaLC
    • Crossref
    • CiNii Articles
  • Abstract License Flag
    Disallowed

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