摘要
介绍了一个面向高年级本科生的研究型计算化学实验。主族元素AB4型含氧酸根是无机和结构化学理论课程中讨论化学键类型的例子,然而其结果却存在争议。本实验利用常用量子化学软件,通过计算化学方法分析化学成键,验证猜测,并得出结论。旨在通过本实验,锻炼学生对量子化学计算方法的运用,进而加深对化学基础知识的理解。
A research-oriented computational chemistry experiment for senior undergraduates is presented.The AB4-type oxyacid negative ions of the main group elements are examples of the types of chemical bonding discussed in theoretical courses of inorganic and structural chemistry,yet the results are controversial.In this experiment,we use common quantum chemistry software to analyze chemical bonding,verify assumptions,and draw conclusions by computational chemistry methods.Through this experiment,students will practice the use of quantum chemical calculations and thus deepen their understanding of basic chemical knowledge.
作者
许文华
李安阳
岳可芬
Wenhua Xu;Anyang Li;Kefen Yue(National Demonstration Center for Experimental Chemistry Education(NorthwestUniversity),College of Chemistry andMaterials Science,Northwest University,Xi’an 710127,China.)
出处
《大学化学》
CAS
2022年第2期255-260,共6页
University Chemistry
基金
教育部高等学校化学类专业教学指导委员会教学研究与实践项目(H20210602,H20210603)
西北大学教学研究与成果培育项目(JX18117)。
关键词
分子轨道理论
化学键
计算化学实验
Molecular orbital theory
Chemical bond
Computational chemistry experiment
