量子化学的现状

PRESENT SITUATION OF QUANTUM CHEMISTRY

本文在对量子化学建立60年来的历史发展进行简要评述的同时,按照基础量子化学研究和应用量子化学研究两个方面,重点地介绍了量子化学研究的主要内容和发展现状。并就化学研究的重要目的—分子设计与量子化学的关系,以及量子化学与其它学科,特别是化学的其它分支学科之间的关系,讨论了量子化学在当代科学和高技术发展中的作用和意义。在此基础上,展望了量子化学在最近的将来的发展趋势,提出了我国量子化学研究发展方向的粗浅看法。

This paper is a rough review of the 60-year historical development of quantum chemistry since its establishment, while the principal contents and present situation of quantum chemistry research is stated from both its theoretical and applied aspects. Considering the relationship between quantum chemistry and molecular design, which is the important aim of chemistry research, and relationship of quantum chemistry with other branches of science, especially other branches of chemistry, the role and significance of quantum chemistry in developing the modern sciences and high technologies are discussed. Based on the review and discussions, an attempt is made to predict the development tendency of quantum chemistry in the near future. And according to the development level of quantum chemistry and the practical demand in flourishing national economy in China, outline of ideas concerning the development direction of quantum chemistry research is also described, which will give full play to the research potentiality of quantum chemistry and will fit in with the needs of the construction of four modernizations in China.