A study on the electronic structure of aperiodic polymers by theoretical polymerization method

理论聚合法研究非周期聚合物的电子结构

• 批准号: 04453016
• 负责人: IMAMURA Akira
• 金额: $ 4.74万
• 依托单位: HIROSIMA 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: 1992
• 资助国家: 日本
• 起止时间: 1992 至 1994
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-04453016/
• 关键词: Molecular Orbital Method; Density Functional Method; Theoretical Polymerization Method; Periodic Polymer; Aperiodic Polymer; Biopolymers; MOPAC (Program Package); Adsorption on Crystal Surface; 局所状態密度; ポリアセチレン; ポリペプチド; 水素結合系; Gaussian70; 電子状態

We have proposed a new method, that is, the method of theoretical polymerization by which we can calculatethe electronic structure of any aperiodic polymers. The procedure of this method mimics the reaction route for the polymerizaton reaction. In this method, the electronic structure of aperiodic polymers is theoretically synthesized by adding monomer one by one. This method has been proved to be combined successfully with various methods of the molecular orbital theory, such as the extended Huckel, MNDO,AMI,PM3, ab initio, and density functional methods. The reliability of this new method is checked by comparing the calculated total energy and electron density distribution by this new method with those by the conventional method. The both are in excellent agreement with each other and the computer time by our method is much smaller than that by the conventional method.

本文提出了一种新的计算非周期聚合物电子结构的方法，即理论聚合方法。该方法的程序模拟了聚合反应的反应路线。在该方法中，非周期聚合物的电子结构是通过逐个加入单体的方法从理论上合成的。该方法已被证明是成功地结合了各种方法的分子轨道理论，如扩展的Huckel，MNDO，AMI，PM3，从头算，和密度泛函方法。通过与传统方法计算的总能量和电子密度分布的比较，验证了新方法的可靠性。这两种方法的计算结果吻合得很好，而且所用的计算时间比传统方法要少得多。

项目成果

K.Maekawa,and A.Imamura,: "Stationary Space Analysis of the Electronic Structure of Polymer System: From Cluster Model to Cluster-Series Model" J.Chem.Phys.,. (1993)

K.Maekawa，和A.Imamura，“聚合物体系电子结构的静止空间分析：从簇模型到簇系列模型”J.Chem.Phys.，。

Y.Aoki,S.Suhai and A.Imamura: "An efficient cluster elongation method in density functional theory and its application to poly-hydrogen-bonding molecules." J.Chem.Phys.101. 10808-10823 (1994)

Y.Aoki、S.Suhai 和 A.Imamura：“密度泛函理论中的一种有效簇伸长方法及其在多氢键分子中的应用。”

K.Ueda,H.Ochiai,A.Imamura and S.Nakagawa: "An Investigation of the Conformation of β-Carrageenan by Molecular Mechanis and Molecular Dynamics Simulation." Bull.Chem.Soc.Jpn.68. 95-106 (1995)

K.Ueda、H.Ochiai、A.Imamura 和 S.Nakakawa：“通过分子机制和分子动力学模拟研究 β-卡拉胶的构象”Bull.Chem.Soc.Jpn.68（1995 年） ）

今村詮: "Calculation of the Electronic Structure of Various Aperiodic Polymers by an Elongation Method." Int.J.Quantum Chem.,. (印刷中).

Akira Imamura：“通过伸长法计算各种非周期聚合物的电子结构”，Int.J.Quantum Chem.（正在出版）。

Y.Aoki,S.Suhai and A.Imamura: "A density Funcutional Elongation Method for the Theoretical Synthesis of Aperiodic Polymers." Int.J.Quantum Chem.52. 267-280 (1994)

Y.Aoki、S.Suhai 和 A.Imamura：“非周期聚合物理论合成的密度函数伸长方法”。