量子化学计算软件在物质结构教学中的应用

Application of quantum Chemistry software in the teaching of material structure

物质结构是物理化学的重要组成部分,这部分内容理论性强、概念抽象,是物理化学教学中的难点。探讨了Gaussian 09/GaussView软件在结构化学教学中的应用,介绍了如何利用该软件计算并分析分子的几何结构、分子轨道、电子布居分析和振动光谱。结合Gaussian 09/GaussView进行物质结构教学不仅能使抽象复杂的理论和概念变得形象、直观、易于理解和接受,还能丰富课堂教学内容、激发学生的学习兴趣。

Material structure is the import part of physical Chemistry.Material structure Chemistry has been the teaching difficulty of physical Chemistry due to the higher theoretical level a many abstract concepts.The application of Gaussian 09/GaussView software in the teaching of material structure is discussed in this article.In particular,the calculations and analysis of molecular geometric structure,molecular orbital,electron population,and vibration spectrum by Gaussian 09/GaussView software are introduced.The application of Gaussian 09/GaussView software in the teaching of material structure makes those complex theories and abstract concepts more vivid and visual and therefore can be understood easily and concretely by students.This can enrich teaching content,stimulate student＇ interest.