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Citation: Wenhua Xu, Anyang Li, Kefen Yue. 主族元素AB₄型含氧酸根的成键分析——推荐一个研究型计算化学实验[J]. University Chemistry, ;2022, 37(2): 210810. doi: 10.3866/PKU.DXHX202108101 shu

主族元素AB₄型含氧酸根的成键分析——推荐一个研究型计算化学实验

National Demonstration Center for Experimental Chemistry Education(Northwest University), College of Chemistry and Materials Science, Northwest University, Xi'an 710127, China

Corresponding author: Anyang Li, liay@nwu.edu.cn
Received Date: 31 August 2021

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。
- Molecular orbital theory,
- Chemical bond,
- Computational chemistry experiment
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通讯作者: 陈斌, bchen63@163.com

主族元素AB₄型含氧酸根的成键分析——推荐一个研究型计算化学实验