| Project/Area Number |
04453016
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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 |
構造化学
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| Research Institution | HIROSIMA UNIVERSITY |
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Principal Investigator |
IMAMURA Akira Hiroshima-U., Chem., Prof., 理学部, 教授 (70076991)
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| Co-Investigator(Kenkyū-buntansha) |
AOKI Yuriko Hiroshima-U., Chem., Res.Ass., 理学部, 助手 (10211690)
UEDA Kazuyoshi Hiroshima-U., Chem., Res.Ass., 理学部, 助手 (40223458)
OCIAI Hiroshi Hiroshima-U., Chem., Ass.Prof., 理学部, 助教授 (50033840)
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| Project Period (FY) |
1992 – 1994
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| Project Status |
Completed (Fiscal Year 1994)
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| Budget Amount *help |
¥7,400,000 (Direct Cost: ¥7,400,000)
Fiscal Year 1994: ¥1,000,000 (Direct Cost: ¥1,000,000)
Fiscal Year 1993: ¥1,600,000 (Direct Cost: ¥1,600,000)
Fiscal Year 1992: ¥4,800,000 (Direct Cost: ¥4,800,000)
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| Keywords | 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 / 局在化軌道 / ユニタリー変換 / ab initio法 / Mulliken近似 |
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| Research Abstract |
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.
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