Theory of Chemical Reaction-Computational Approach

化学反应理论-计算方法

基本信息

批准号：
04243104
负责人：
IWATA Suehiro
金额：
$ 16.77万
依托单位：
OKAZAKI National Research Institutes
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research on Priority Areas
财政年份：
1992
资助国家：
日本
起止时间：
1992 至 1996
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-04243104/
关键词：
Theory of Chemical Reaction Computational Chemistry Theoretical Chemistry

项目摘要

The purposes of the research project, "Theory of Chemical Reactions : Theoretical and Computational Approach", are (1) Exploration of the reaction dynamics of the excited molecules, (2) Quanitative prediction of the reaction paths, reaction intermediates and transition states, and inquiry of the inevitability of chemical reactions, (3) Theoretical analysis of the homogeneous and inhomogeneous catalysis reaction mechanism, and (4) Quantitative exploration of chemical reactions in solution. To achieve the targets, we organized four research projects ; A01 : Many-electron theory of molecules, A02 : Electronic theory of chemical reactions, A03 : Theory of chemical reaction dynamics, and A04 : Theories of chemical reactions in molecular assemblies.In last four years, our members published more than 900 papers in the international journals, and gave more than 130 invited talks in the international scientific meetings. During the research project, we are proud of the great advance we have made in the theory of chemical reactions, both in the purely theoretical and conceptional study and in the applied and computational study. In addition, in these years, the number of the research groups of the theoretical chemistry in Japan has substantially increased, and the research activity in this field has been very high. As a result of the present research project, we successfully established a network of the research groups related to the chemical reactions, not only among theoretical groups but also with the experimental group. This project has demonstrated the importance of theoretical approaches in studying the chemical reactions and the need of more emphasis on establishing the theoretical groups in Departments related with chemical study in the Universities and research Institutes.

“化学反应理论：理论和计算方法”研究项目的目的是（1）探索激发分子的反应动力学，（2）反应路径、反应中间体和过渡态的定量预测，以及探究化学反应的必然性，（3）均相和非均相催化反应机理的理论分析，（4）溶液中化学反应的定量探索。为了实现这些目标，我们组织了四个研究项目； A01：分子多电子论、A02：化学反应电子论、A03：化学反应动力学理论、A04：分子组装体化学反应理论。近四年来，我们的会员在《化学反应》杂志上发表论文900余篇。发表国际期刊论文，并在国际科学会议上作特邀报告130余次。在研究项目期间，我们为我们在化学反应理论方面取得的巨大进步感到自豪，无论是在纯理论和概念研究方面，还是在应用和计算研究方面。此外，近年来，日本理论化学研究小组的数量大幅增加，该领域的研究活动非常活跃。作为目前研究项目的结果，我们成功地建立了一个与化学反应相关的研究小组网络，不仅在理论小组之间，而且在实验小组之间。该项目展示了理论方法在化学反应研究中的重要性，以及需要更加重视在大学和研究所与化学研究相关的部门建立理论小组的必要性。