Development of Elongation Program for the Theoretical Control of Polymerization Reaction-Catalytic Reaction-Crystal Growth

聚合反应-催化反应-晶体生长理论控制伸长程序的开发

• 批准号: 07554087
• 负责人: IMAMURA Akira
• 金额: $ 3.9万
• 依托单位: HIROSHIMA UNIVERSITY
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (A)
• 财政年份: 1995
• 资助国家: 日本
• 起止时间: 1995 至 1997
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-07554087/
• 关键词: Elongation Method; Theoretical Synthesis; MOPAC; Energy Gradient Method; Theoretical Control; Molecular Orbital Method; Geometry Optimization; Approximation of Finite AOs; 重合反応; 触媒反応; 結晶成長; 非周期性; 反応性; 局所状態密度; ポリエチレン; ポリアセチレン; ポリグリシン; ソリトン

Recently, we have develop a novel method, the elongation method, to calculate the electronic structure of aperiodic polymers. In the present research project, we try to combine the elongation method with MOPAC program package. Then the geometry optimization is now possible in the elongation method with much shorter computer time.In additio to this, we further developed the elongation method to incorporate appropriately contributions from the frozen parts of the localized orbitals, that is, the finite number of atomic orbital basis approximation. Consequently, CPU time was found to be proportional to the length of polymers, and the elongation method has much advantage for the CPU time and the memory size than the conventional method.

最近，我们发展了一种计算非周期聚合物电子结构的新方法--伸长法。在本课题中，我们尝试将伸长法与MOPAC程序包联合收割机相结合。在此基础上，我们进一步发展了伸长方法，适当地考虑了定域轨道冻结部分的贡献，即有限原子轨道基近似。因此，CPU时间被发现是成正比的聚合物的长度，和延长的方法有很多的CPU时间和存储器的大小比传统的方法的优势。

项目成果

Youji Kurihara: "Calculations of the excitation energies of all-trans and 11,12s-dicis retinals using localized molecular orbitals obtained" J.Chem.Phys.,. 107・9. 3569-3575 (1997)

Youji Kurihara：“使用获得的局域分子轨道计算全反式和 11,12s-dicis 视网膜的激发能”J.Chem.Phys., 107・9 (1997)。

Y. Kawabata, A. Imamura 外: "Effects of Acceptor structure on charge-Transfer Complexation in Aqueous Polyelectrolyte solution" Polymer J.(印刷中).

Y. Kawabata、A. Imamura 等人：“受体结构对聚电解质水溶液中电荷转移络合的影响”Polymer J.（出版中）。

M. Mitani, A. Imamura 外: "Geometry Optimization of Polymers by the Elongation Method" Int. J. Quantum Chem.(印刷中).

M. Mitani、A. Imamura 等人：“通过伸长法优化聚合物的几何形状”，Int. J. Quantum Chem。

Yuriko Aoki: "Molecular Orbital Approach to the Peierls Instability in Polyenes and Its Application to Model Crystals of Charge Transfer Complexes" International Journal of Quantum Chemistry. 64-3. 325-336 (1997)

Yuriko Aoki：“多烯 Peierls 不稳定性的分子轨道方法及其在电荷转移复合物晶体模型中的应用”国际量子化学杂志。

Kazuyoshi Ueda: "Ionic Polarization of Carrageenans with Different Charge Densities as Studied by Electric Birefringence Measurements" The Journal of Physical Chemistry. 101・19. 3653-3664 (1997)

Kazuyoshi Ueda：“通过电双折射测量研究不同电荷密度的卡拉胶的离子极化”物理化学杂志 101・19（1997）。