首都师范大学学报（自然科学版）2012，Vol.33Issue(5)：23-26,4.
Gaussian和Multiwfn软件在结构化学教学中的应用
The Application of Gaussian and Multiwfn in Teaching of Structural Chemistry
摘要
Abstract
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.关键词
Gaussian/Multiwfn/H2/定域化轨道指示函数(LOL)/电子密度差等值线图Key words
Gaussian/Multiwfn/hydrogen/localized orbital locator (LOL) /contour map of electron density difference分类
社会科学引用本文复制引用
韩晓刚,廖奕..Gaussian和Multiwfn软件在结构化学教学中的应用[J].首都师范大学学报（自然科学版）,2012,33(5):23-26,4.
