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.

研究项目“化学反应理论：理论和计算方法”的目的是（1）探索激发分子的反应动力学，（（2）对反应路径，反应中间和过渡状态的反应预测，以及对化学反应的不可避免的探究，（3）理论分析（3）（3）（3）（3）（3）（3）catter性分析（3）。探索溶液中的化学反应。为了实现目标，我们组织了四个研究项目。 A01：分子的多电子理论，A02：化学反应的电子理论，A03：化学反应动力学理论和A04：分子组件中的化学反应理论。在过去的四年中，我们的成员在国际期刊上发表了900多篇论文，并在国际科学的会议上进行了130多个邀请的谈话。在研究项目中，我们为纯粹的理论和构思研究以及应用和计算研究中的化学反应理论所取得的巨大进步感到自豪。此外，这些年来，日本理论化学的研究小组数量大大增加，并且该领域的研究活动非常较高。由于本研究项目，我们成功建立了与化学反应有关的研究组网络，不仅在理论组之间，而且与实验组之间。该项目证明了理论方法在研究化学反应方面的重要性，并且需要更加重视与大学和研究机构中化学研究相关的部门中的理论组建立。