摘要
研究H2的结构是结构化学教学中的一个重要内容,本文借助Gaussian程序对三重态H2分子进行了势能面扫描,并借助Multiwfn软件等绘制了它在拉伸过程中的定域化轨道指示函数(LOL)的填色图动画和电子密度差等值线图动画,将复杂、抽象的问题简单化、形象化,不仅增加了课堂生动性,而且还有助于学生对知识的理解,从而有助于教学质量的提高.
The researching of the molecular structure of hydrogen is an important aspect in teaching of structural chemistry. In this paper, the potential energy surface of H2 in triplet state is scanned with Gaussian package, and the coloring map animation of localized orbital locator （LOL） and the contour map animation of electron density difference in this process are drawn with the help of Multiwfn package. The application of Gaussian and Multiwfn gives a simple teaching method, which not only increases the vitality of courses, but also helps students to understand knowledge. As a result,this improves the quality of teaching.
出处
《首都师范大学学报（自然科学版）》
2012年第5期23-26,共4页
Journal of Capital Normal University：Natural Science Edition
