| Project/Area Number |
07554087
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| Research Category |
Grant-in-Aid for Scientific Research (A)
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| Allocation Type | Single-year Grants |
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| Section | 展開研究 |
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| Research Field |
機能・物性・材料
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| Research Institution | HIROSHIMA UNIVERSITY |
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Principal Investigator |
IMAMURA Akira Faculty of Science, HIROSHIMA UNIVERSITY Professor, 理学部, 教授 (70076991)
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| Co-Investigator(Kenkyū-buntansha) |
KOHNO Yuji Chugoku Kayaku Co.Researcher, 開発部, 研究員
AOKI Yuriko Faculty of Science, HIROSHIMA UNIVERSITY Associate Professor, 理学部, 助教授 (10211690)
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| Project Period (FY) |
1995 – 1997
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| Project Status |
Completed (Fiscal Year 1997)
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| Budget Amount *help |
¥6,100,000 (Direct Cost: ¥6,100,000)
Fiscal Year 1997: ¥2,000,000 (Direct Cost: ¥2,000,000)
Fiscal Year 1996: ¥4,100,000 (Direct Cost: ¥4,100,000)
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| Keywords | 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 |
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| Research Abstract |
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.
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