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Studies of Functional Molecules by Vibrational Spectroscopy

Research Project

Project/Area Number 05044217
Research Category

Grant-in-Aid for Overseas Scientific Survey.

Allocation TypeSingle-year Grants
Research InstitutionThe University of Tokyo

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)

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
Project Period (FY) 1993
Project Status Completed (Fiscal Year 1993)
KeywordsVibratile Spectra / Functional Molecules / Structural Chemistry / Mixed Valency / Metal Complexes / Squarate Ion / Molecular Orbital Calculations / Electron Correlation
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.

Report

(1 results)
  • 1993 Final Research Report Summary

URL: 

Published: 1995-02-07   Modified: 2016-04-21  

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