| Project/Area Number |
61303002
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| Research Category |
Grant-in-Aid for Co-operative Research (A)
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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 | The University of Electro-Communications |
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Principal Investigator |
I'HAYA Yasumasa J. Department of Materials Science, University of Electro-Communications, 電気通信学部, 教授 (30017280)
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| Co-Investigator(Kenkyū-buntansha) |
ANNO Toshinobu Division of General Education, Kyushu University, 教養部, 教授 (50038395)
YAMABE Tokio Faculty of Engineering, Kyoto University, 工学部, 教授 (80025965)
MOROKUMA Keiji Institute for Molecular Science, 教授 (40111083)
NISHIMOTO Kichisuke Faculty of Science, Osaka City University, 理学部, 教授 (20046949)
AONA Shigeyuki Faculty of Science, Kanazawa University, 理学部, 教授 (70019438)
平尾 公彦 名古屋大学, 教養部, 助教授 (70093169)
岩田 末廣 慶応義塾大学, 理工学部, 教授 (20087505)
細矢 治夫 お茶の水女子大学, 理学部, 教授 (10017204)
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| Project Period (FY) |
1986 – 1987
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| Project Status |
Completed (Fiscal Year 1987)
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| Budget Amount *help |
¥3,500,000 (Direct Cost: ¥3,500,000)
Fiscal Year 1987: ¥1,000,000 (Direct Cost: ¥1,000,000)
Fiscal Year 1986: ¥2,500,000 (Direct Cost: ¥2,500,000)
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| Keywords | cluster expansion / electron correlation effect / organic superconductor / proton transfer / Chemical reaction path / propagator method / linear polyene / 直接探索法 / クラスター展開 / ポテンシャル・エネルギー面 / ソリトン / 前期解離機構 / 多配置自己無撞着場の方法 |
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| Research Abstract |
Group A: Ohno developed a composite natural orbital method to describe the electron correlation effect in molecules, and Hirao proposed a new wave functional theory based on a cluster expansion method for the more accurate description of dissociation processes in molecules. Nakatsuji studied potential energy surfaces of molecules by using a symmetry-adapted cluster expansion method, and I'Haya and Shibuya obtained promising results for electron correlation in linear polyenes, the former working with a modified crystal orbital method and the latter with a higher-order random phase approximation method._*)
Group B: Imamura developed an iterative transfer perturbation method to involve infinitely higher order terms in perturbation expansion and applied it to the estimate of interaction between a polymer and small molecules. Nishimoto analyzed a proton transfer mechanism in excited molecules, Morokuma investigated the potential energy characteristics in chemical reaction processes, and Iwat
… More
a studied the molecular interaction between the Be atom and water. S.Yamabe's main interest was an analysis of photochemical organic reaction pathes by paying attention to the symmetry conservation during chemical reactions. Yamaguchi solved the photochromic problem in the Diels-Alder addition reactin between dienesand singlet oxygen.
Group C: T.Yamabe worked with the tunneling reaction path for the interaction of silicon and water, Adachi investigated the electronic structure of iron-oxide clusters by using the DV-X method, Higuchi calculated the zero-magnetic field hyperfine splitting constants of aromatic compounds, Fujimura analyzed a pre-dissociative mechanism of the van der Waals molecular complexes, Hosoya worked out the spin multiplicity determination for non-alternant hydrocarbons by using the graph theory, and Anno made vibraiton analyzes of benzene in its excited states.
All members realized great results by dint of industry, as was expected.
^*) Aono's endevor by using the propagator theory to find out possibility of organic superconductors was highly recognized. Less
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