Studies of Functional Molecules by Vibrational Spectroscopy

本研究项目最初提交给英国皇家学会/英国文化协会/日本科学促进会计划下的日英联合项目。该项目于1993年12月10日决定接受，从那时起，就必须提交文武所国际科学研究计划的拨款申请。这项申请于1994年1月中旬获得核可。这意味着本财年的研究周期只有两个月左右。因此，关于本财政年度内的成就的报告只是初步的。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。作为联合研究的第一步，日本研究人员将通过从头算分子轨道计算和正坐标分析来帮助克拉克教授目前对方离子的研究。还提出了其他一些研究项目的可能性。这些可能在下一个财政年度进行。东京大学对方形离子进行了广泛的从头算分子轨道计算，并且已经清楚地表明，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谱，需要在非常高的水平上进行计算，其中考虑到电子相关性。期望从这种计算中得到一些有用的结果，并正在作出进一步的努力。

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.