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

高导聚合物和生物聚合物微扰理论的建立及其在聚合物分子设计中的应用

• 批准号: 61470009
• 负责人: IMAMURA Akira
• 金额: $ 2.82万
• 依托单位: HIROSHIMA UNIVERSITY
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for General Scientific Research (B)
• 财政年份: 1986
• 资助国家: 日本
• 起止时间: 1986 至 1988
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-61470009/
• 关键词: Interative 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 /

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.

在推广的Huckel方法和从头计算SCF方法的水平上，提出并建立了一种迭代传递摄动法。编制了该方法的程序，并将该方法应用于非周期聚合物体系。在推广的Huckel方法水平上，将该方法应用于非周期聚乙炔体系。第一个例子是碳原子被氮阳离子取代的聚乙炔，第二个例子是与Li原子相互作用的聚乙炔，最后一个例子是链间相互作用的聚乙炔体系。对于所有这些系统，我们的微扰方法被发现给出了很好的结果，并且被证明是非常有用的。在从头算自洽流方法的水平上，这种微扰被应用于假设的由一维排列的多个氢分子组成的聚合物系统。虽然在某些情况下收敛有困难，但结果也很好。

项目成果

A.Imamura: Synthetic Metals. 17. 135-141 (1987)

A.Imamura：合成金属。

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)

今村彰；

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)

青木百合子；

Akira,Imamura: Chem.Phys.Letters,. 130. 390-392 (1986)

今村彰：《化学物理快报》。

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)

今村彰；