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.

我们提出了一种新方法，即理论聚合方法，可以计算任何非周期聚合物的电子结构。该方法的程序模拟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一添加单体来理论上合成的。该方法已被证明可以与分子轨道理论的各种方法成功结合，如扩展Huckel、MNDO、AMI、PM3、从头计算和密度泛函方法。通过与传统方法计算的总能量和电子密度分布进行比较，检验了该新方法的可靠性。两者非常一致，并且我们的方法的计算机时间比传统方法少得多。

项目成果

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”。

河野雄次: "A molecular orbital study on the effects of electron correlation on the unique N-N bond in nitramines." Chem.Phys.Lett.,. 214. 603-608 (1993)

Yuji Kono：“关于电子关联对硝胺中独特 N-N 键影响的分子轨道研究。化学物理快报，214. 603-608 (1993)”