| Project/Area Number |
61470009
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| Research Category |
Grant-in-Aid for General Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Research Field |
物理化学一般
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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) |
YABUSHITA Satoshi Faculty of Science, Hiroshima University, Assistant, 理学部, 助手 (50210315)
OHSAKU Masaru Faculty of Science, Hiroshima University, Assistant, 理学部, 助手 (70033884)
SAITO Ko Faculty of Science, Hiroshima University, Associate Professor, 理学部, 助教授 (00033853)
諌田 克哉 (諫田 克哉) 広島大学, 理学部, 助手 (10169790)
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| Project Period (FY) |
1986 – 1988
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| Project Status |
Completed (Fiscal Year 1988)
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| Budget Amount *help |
¥4,400,000 (Direct Cost: ¥4,400,000)
Fiscal Year 1988: ¥1,000,000 (Direct Cost: ¥1,000,000)
Fiscal Year 1987: ¥1,000,000 (Direct Cost: ¥1,000,000)
Fiscal Year 1986: ¥2,400,000 (Direct Cost: ¥2,400,000)
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| Keywords | 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 / 高分子鎖間相互作用 |
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| Research Abstract |
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.
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