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Formulation of Perturbation Theory for High-conductive Polymers and Biopolymers and its Application to Molecular Design of Polymer

Research Project

Project/Area Number 61470009
Research Category

Grant-in-Aid for General Scientific Research (B)

Allocation TypeSingle-year Grants
Research Field 物理化学一般
Research InstitutionHIROSHIMA UNIVERSITY

Principal Investigator

IMAMURA Akira  Faculty of Science, Hiroshima University, Professor, 理学部, 教授 (70076991)

Co-Investigator(Kenkyū-buntansha) YABUSHITA Satoshi  Faculty of Science, Hiroshima University, Assistant, 理学部, 助手 (50210315)
OHSAKU Masaru  Faculty of Science, Hiroshima University, Assistant, 理学部, 助手 (70033884)
SAITO Ko  Faculty of Science, Hiroshima University, Associate Professor, 理学部, 助教授 (00033853)
諌田 克哉 (諫田 克哉)  広島大学, 理学部, 助手 (10169790)
Project Period (FY) 1986 – 1988
Project Status Completed (Fiscal Year 1988)
Budget Amount *help
¥4,400,000 (Direct Cost: ¥4,400,000)
Fiscal Year 1988: ¥1,000,000 (Direct Cost: ¥1,000,000)
Fiscal Year 1987: ¥1,000,000 (Direct Cost: ¥1,000,000)
Fiscal Year 1986: ¥2,400,000 (Direct Cost: ¥2,400,000)
KeywordsInterative Transfer Perturbation Method / Aperiodic Polymer / Polyacetylene Extended Huckel Method / ポリアセチレン / ポリアセチレンーソリトン系 / ポリアセチレンードーパント系 / ポリアセチレン鎖間相互作用系 / 分子設計 / 摂動項の変分的解法 / 大行列式の小行列式分割 / 周期性高分子 / 非周期性 / スーパーセルの方法 / ドーパント / ハートリ・フォック法 / 電導性 / ソリトン / 高分子鎖間相互作用
Research Abstract

An Iterative transfer perturbation method was proposed and formulated at the levels of the extended Huckel method and of the abinitio SCF method. The program-mings of this method were carried out and then this method was applied to aperiodic system of polymers. At the level of the extended Huckel method, this method was applied to aperiodic polyacetylene systems. First example is polyacetylene in which a carbon atom was replaced by nitrogen cation, second one is polyacetylene inter-acting with Li atom, and final one is polyacetylene system with interchain-interaction. For all these systems, our perturbation method was found to give excellent results and proved to be very useful. At the level of the abinitio SCF method, this perturbation was applied to the hypothetical polymer system consisting of many hydrogen molecules arranging in one dimension. The result was also found to be excellent although there was difficulty in convergence for some cases.

Report

(4 results)
  • 1988 Annual Research Report   Final Research Report Summary
  • 1987 Annual Research Report
  • 1986 Annual Research Report
  • Research Products

    (27 results)

All Other

All Publications (27 results)

  • [Publications] Akira,Imamura: Chem.Phys.Letters,. 130. 390-392 (1986)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] Akira,Imamura: Synthetic Metals,. 17. 135-141 (1987)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] Akira,Imamura: Int.J.Quantum Chem.,. S21. 137-151 (1987)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] Yuriko,Aoki: J.Chem.Phys.,. 89. 1147-1152 (1988)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] Yuriko,Aoki: Bull.Chem.Soc.Jpn.,. 61. 1063-1070 (1988)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] Ko,Saito: J.Phys.Chem.,. 92. 4371-4374 (1988)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] Akira,Imamura; Yuriko,Aoki: "An Iterative Transfer Perturbation Method and its Application to the Interaction between a Polymer and a Small Molecule" Chem. Phys. Letters. 130. 390-394 (1986)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] Akira,Imamura; Yuriko,Aoki: "Iterative Transfer Perturbation Method and its Applications to the Interaction between a Polymer and Small Molecules" Synthetic Metals. 17. 135-141 (1987)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] Akira,Imamura; Yuriko,Aoki: "Perturbational Approach to Aperiodicity of Polymer Systems" Int. J. Quantum Chem.,. S21. 137-151 (1987)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] Ko,Saito; Koso,Makishita; Terumitsu,Kakumoto; Takaharu,Sasaki; Akira,Imamura: "Unimolecular Thermal Reaction of Formaldoxime at High Temperature: Experiments and Calculations" J. Phys. Chem.,. 92. 4371-4374 (1988)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] Yuriko,Aoki; Akira,Imamura; Keiji,Morokuma: "Self-consistent-field iterative transfer perturbation method and its application to theinteraction between a polymer and a small molecule" J. Chem. Phys.,. 89. 1147-1152 (1988)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1988 Final Research Report Summary
  • [Publications] Yuriko Aoki: Bull.Chem.Soc.Jpn.61. 1063-1070 (1988)

    • Related Report
      1988 Annual Research Report
  • [Publications] Yuriko Aoki: J.Chem.Phys.89. 1147-1152 (1988)

    • Related Report
      1988 Annual Research Report
  • [Publications] Ko Saito: J.Phys.Chem.92. 4371-4374 (1988)

    • Related Report
      1988 Annual Research Report
  • [Publications] Akira Imamura: J.theor.Biol.135. 215-218 (1988)

    • Related Report
      1988 Annual Research Report
  • [Publications] Hiroyuki Toh: J.theor.Biol.136. 79-85 (1989)

    • Related Report
      1988 Annual Research Report
  • [Publications] Yuriko Aoki: Theoret.Chim.Acta,.

    • Related Report
      1988 Annual Research Report
  • [Publications] T.Kakumoto: J.Phys.Chem.91. 183-189 (1987)

    • Related Report
      1987 Annual Research Report
  • [Publications] T.Kakumoto: J.Phys.Chem.91. 2366-2371 (1987)

    • Related Report
      1987 Annual Research Report
  • [Publications] A.Imamura: Synthetic Metals. 17. 135-141 (1987)

    • Related Report
      1987 Annual Research Report
  • [Publications] H.Toh: FEBS Lett. 219. 279-282 (1987)

    • Related Report
      1987 Annual Research Report
  • [Publications] A.Imamura: Int.J.Quantum Chem.,Symposium. 21. 137-151 (1987)

    • Related Report
      1987 Annual Research Report
  • [Publications] Y.Aoki: Bull.Chem.Soc.Jpn.69. (1988)

    • Related Report
      1987 Annual Research Report
  • [Publications] 今村詮,青木百合子: Chemical Physics Letters. 130. 390-394 (1986)

    • Related Report
      1986 Annual Research Report
  • [Publications] 今村詮,青木百合子: Synthetic Metals. 17. 135-141 (1986)

    • Related Report
      1986 Annual Research Report
  • [Publications] 斉藤昊,伊藤玲子,角本輝充,今村詮: J.Physical Chemistry. 90. 1422-1427 (1986)

    • Related Report
      1986 Annual Research Report
  • [Publications] 今村詮,青木百合子: Int.J.Quantum Chem.

    • Related Report
      1986 Annual Research Report

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Published: 1987-03-31   Modified: 2016-04-21  

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