大学化学 >> 2025, Vol. 40 >> Issue (7): 345-351.doi: 10.12461/PKU.DXHX202408114

师生笔谈 上一篇    下一篇

计算化学在无机化学中的教学研究与实践

李旭1,2, 李清兰2, 王庆吉3   

  1. 1 海南师范大学化学与化工学院, 海口 571158;
    2 广东工业大学轻工化工学院, 广州 510006;
    3 海南大学信息与通信工程学院, 海口 570228
  • 收稿日期:2024-08-26 录用日期:2024-10-16 发布日期:2025-07-01
  • 通讯作者: 李旭 E-mail:920491@hainnu.edu.cn
  • 基金资助:
    国家自然科学基金委联合基金项目(U22A20427)；国家自然科学基金委青年科学基金项目(21905053)；广东工业大学校级教改项目(263302464)

Research and Practice of Computational Chemistry in Inorganic Chemistry Education

Xu Li1,2, Qinglan Li2, Qingji Wang3   

  1. 1 School of Chemistry and Chemical Engineering, Hainan Normal University, Haikou 571158, China;
    2 School of Light Industry and Chemical Engineering, Guangdong University of Technology, Guangzhou 510006, China;
    3 School of Information and Communication Engineering, Hainan University, Haikou 570228, China
  • Received:2024-08-26 Accepted:2024-10-16 Published:2025-07-01
  • Contact: Xu Li E-mail:920491@hainnu.edu.cn

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摘要： 在无机化学教学改革中，利用计算化学辅助教学实践可以将抽象的概念直观化，形象地展示分子轨道、过渡态结构、揭示酸碱理论、预测反应活性、构建模型、阐述表面电子态。通过具体的实例计算和分析，在课堂上能够提高教学的兴趣，调动起学生自主学习研究的积极性，丰富教学内容，加深理论化学的理解，提升无机化学教学效果。

关键词: 计算化学, 无机化学教学, 教学研究

Abstract: In teaching reform of inorganic chemistry, integrating computational chemistry into inorganic chemistry instruction enhances teaching by making abstract concepts more accessible and visually intuitive. This approach allows for the dynamic illustration of molecular orbital structures, transition states, acid-base theories, reaction activity predictions, model construction, and surface electronic states of materials. Through targeted calculations and example-based analyses, computational chemistry fosters engagement, motivates independent student research, enriches course content, deepens students’ understanding of theoretical chemistry, and ultimately enhances teaching effectiveness in inorganic chemistry.

Key words: Computer chemistry, Inorganic chemistry education, Teaching Research