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计算化学是近年发展起来的新学科,一些综合大学己列入大学本科教育之中。为适应计算化学的发展,在化学系开设了《计算结构化学》选修课。本文介绍了《计算结构化学》的教学任务、内容、方法和步骤。计算机应用于结构化学绘制波函数电子云图、角度分布图、径向分布图、等密线图等,利用 HMO 法,可处理六个碳原子以上的有机共轭分子,具有形象、直观、计算简便等特点,对学生加深结构化学的理解十分有益。计算化学发展前景广阔。
Computational chemistry is a new discipline developed in recent years, and some comprehensive universities have been included in undergraduate education. In order to adapt to the development of computational chemistry, an elective course “Computational Structural Chemistry” has been set up in the Department of Chemistry. This article describes the teaching tasks, content, methods, and steps of “Computational Structural Chemistry.” The computer is applied to structural chemical drawing wave function electron cloud chart, angle distribution chart, radial distribution chart, isopycurrent chart and so on. It can process organic conjugated molecules with more than six carbon atoms by HMO method, which has the advantages of vivid image, simple calculation And other characteristics of students to deepen the understanding of structural chemistry is very useful. Computational chemistry has broad prospects for development.