| Project/Area Number |
05044217
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| Research Category |
Grant-in-Aid for Overseas Scientific Survey.
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| Allocation Type | Single-year Grants |
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| Research Institution | The University of Tokyo |
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Principal Investigator |
TASUMI Mitsuo The University of Tokyo Graduate School of Science, Professor, 大学院理学系研究科, 教授 (60011540)
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| Co-Investigator(Kenkyū-buntansha) |
CLARK Robin ユニバーシティ, カレッジ・ロンドン, 教授
TORII Hajime The University of Tokyo, Graduate School of Science, Assistant, 大学院理学系研究科, 助手 (80242098)
OKAMOTO Hiromi The University of Tokyo, Faculty of Science, Associate Proffesor, 理学部, 助教授 (20185482)
FURUKAWA Yukio The University of Tokyo, Graduate School of Science, Associate Professor, 大学院理学系研究科, 助教授 (50156965)
CLARK Robin J.H. University College London, Professor
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| Project Period (FY) |
1993
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| Project Status |
Completed (Fiscal Year 1993)
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| Keywords | Vibratile Spectra / Functional Molecules / Structural Chemistry / Mixed Valency / Metal Complexes / Squarate Ion / Molecular Orbital Calculations / Electron Correlation |
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| Research Abstract |
This research project was originally submitted to the Japan-UK Joint Program under the Royal Society/British Council/Japan Society for the Promotion of Science Scheme. The acceptance of this project was decided on 10th of December, 1993 and since then application for a grant of the Monbusho International Scientific Research Program had to be submitted. This application was approved in the middle of January 1994. This means that the period of research in this fiscal year was only about two months. Accordingly, the report on the achievements within this fiscal year is only preliminary.
In January 1994, two Japanese researchers visited Professor Robin Clark's laboratory in University College London to discuss in detail the joint research program. It was decided that, as the first step of the joint research, the Japanese researchers will help Professor Clark's current studies on squarate ions by performing ab initio molecular orbital calculations and normal-coordinate analyses. Possibilities of a few other research programs were also suggested. These may be carried out in the next fiscal year.
Ab initio molecular orbital calculations of the squarate ion have been performed extensively at the University of Tokyo, and it has been made clear that calculations at very high levels, in which electron correlation is taken into account, are required in order to fully understand the structure and vibratile spectra of this highly symmetrical ion with delocalized electrons. Some useful results are expected to be obtained from such calculation, and further efforts are being made.
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