| Project/Area Number |
04243102
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| Research Category |
Grant-in-Aid for Scientific Research on Priority Areas
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| Allocation Type | Single-year Grants |
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| Research Institution | Kyoto University |
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Principal Investigator |
NAKATSUJI Hiroshi Kyoto University, Department of Synthetic Chemistry and Biological Chemicstry, Professor, 工学部, 教授 (90026211)
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| Co-Investigator(Kenkyū-buntansha) |
OSAMURA Yoshihiro Rikkyo University, Department of Chemistry, Professor, 理学部, 教授 (50160841)
SAKAKI Shigeyoshi Kumamoto University, Department of Applied Chemistry, Professor, 工学部, 教授 (20094013)
TANAKA Kiyoshi University of Electro-Communications, Division of Natural Science, Professor, 電気通信学部, 教授 (00000860)
HIRAO Kimihiko Tokyo University, Department of Applied Chemistry, Professor, 工学部, 教授 (70093169)
IWATA Suehiro Institute of Molecuar Science, Professor, 分子科学研究所, 教授 (20087505)
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| Project Period (FY) |
1992 – 1995
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| Project Status |
Completed (Fiscal Year 1996)
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| Budget Amount *help |
¥64,800,000 (Direct Cost: ¥64,800,000)
Fiscal Year 1995: ¥9,600,000 (Direct Cost: ¥9,600,000)
Fiscal Year 1994: ¥10,400,000 (Direct Cost: ¥10,400,000)
Fiscal Year 1993: ¥21,000,000 (Direct Cost: ¥21,000,000)
Fiscal Year 1992: ¥23,800,000 (Direct Cost: ¥23,800,000)
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| Keywords | Quantum Chemistry / Chemical Reaction / Excited state / Catalytic Reaction / SAC / SAC-CI method / MRMP method / Metal Cluster / Metal Complex / 電子状態理論 / 多電子理論 / 電子相関 / 励起分子 / エネルギー微分法 / 金属錯体反応 / 光解離反応 / ポテンシャルエネルギー面 / 摂動論 / 触媒作用 / ab initio MO / ポテンシャルエネルギー曲面 |
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| Research Abstract |
Hiroshi Nakatsuji : The electronic structures and chemical reactions in the molecular excited states, catalytic reactions on metal surface and metal oxiside, magnetic property of molecules including metal and heavy atom are investigated. theoretical studies on the excited and ionized states of titanium tetrahalides, chromium complexes and porphyrin compounds, photofragmentation reactions of nickel carbonyl complex and permanganate ion, photostimulated desorption of CO from Pt surface, chemiluminescence and electron emission in halogen chemisorption on alkari metal surface, partial oxidation reaction of ethylene on Ag surface are performed. Suehiro Iwata : Efficient evaluation method of electronrepulsion integral is developed for the large scale ab initio calculation. The geometrical stability and the n-dependence of the electronic spectra of Ar_n^+ cluster is investigated. The structure and reactivity of M (H_2O)_n, M^+(H_2O)_n, and M^-(H_2O)_n are studied. Kimihiko Hirao : The potenti
… More
al energy surface, molecular excited state and quasi-degenerate system are investigated by the MRMP method. The CASVB method is proposed. The vertical and adiabatic excited states of polyene from ethene to decapentene are examined and the photoabsorption mechanism of retinal is investigated. Kiyosi Tanaka : The MRCPA method is installed in ALCHEMY program system and the potential energy curves of F2 and FH are studied. The electronic structure of superconducter material is studied by the ab initio method. Sigeyosi Sakaki : Geometry, coordination ability, electronic structure and catalytic activity of poly-nuclear metal complexes are investigated. Binuclear metal complexes of 10 electron system, Pt (0) -Pt (0) and Pd (0) -Pd (0), and those of 9 electron system, Pt (I) -Pt (I) and Pd (I) -Pd (I), are systematically investigated. The relationship between the valence and the metal bond is clarified. The interaction between these metal complexes and the organic molecules such as olefin, acetylene, disilene and pi-allyl is investigated and the catalytic activity of these metal commplexes is investigated theoretically. Yoshihiro Osamura : Analytical energy derivative method for variational wavefunction including electron correlation is applied to the chemical reactions in the molecular excited states. Less
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