Studies of Functional Molecules by Vibrational Spectroscopy

该研究项目最初提交给皇家学会/英国理事会/日本科学促进会计划下的日英联合项目。1993年12月10日决定接受该项目，此后必须提交Monbuso国际科学研究计划的资助申请。这项申请于1994年1月中旬获得批准。这意味着本财年的研究时间只有大约两个月。1994年1月，两名日本研究人员访问了伦敦大学学院罗宾·克拉克教授的实验室，详细讨论了联合研究计划。双方决定，作为联合研究的第一步，日本研究人员将通过从头计算分子轨道计算和正常坐标分析，帮助克拉克教授目前对方酸根离子的研究。还提出了一些其他研究项目的可能性。东京大学已经广泛开展了方酸离子的从头计算分子轨道计算，为了充分理解这种具有离域电子的高度对称离子的结构和振动光谱，需要考虑电子相关性的非常高水平的计算。希望通过这种计算得到一些有用的结果，并正在进一步努力。

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.