计算化学在VSEPR理论教学中的应用

doi:10.12461/PKU.DXHX202512077

大学化学

计算化学在VSEPR理论教学中的应用

王崇, 李思琦, 向兴德, 荣春光, 刘松

东北林业大学化学化工与资源利用学院, 黑龙江哈尔滨 150040

收稿日期:2025-12-26 录用日期:2026-03-06
通讯作者: 王崇, 刘松 E-mail:wangchong@nefu.edu.cn;carlosliusong@nefu.edu.cn Chong Wang, Song Liu
基金资助:
东北林业大学本科教育教学研究项目(DGY2023-48)

Application of computational chemistry in the teaching of VSEPR theory

Chong Wang, Siqi Li, Xingde Xiang, Chunguang Rong, Song Liu

College of Chemistry, Chemical Engineering and Resource Utilization, Northeast Forestry University, Harbin 150040, Heilongjiang Province, China

Received:2025-12-26 Accepted:2026-03-06
Contact: Chong Wang, Song Liu E-mail:wangchong@nefu.edu.cn;carlosliusong@nefu.edu.cn

摘要/Abstract

摘要： 本文针对结构化学教学中双原子与多原子分子章节的衔接问题，以及学生对VSEPR (valence shell electron pair repulsion，价层电子对互斥)理论适用性理解模糊的教学难点，运用计算化学工具，从电子结构层面解释VSEPR理论预测准确性、偏差及失效原因的教学案例体系，并通过几何结构和波函数分析等手段揭示其微观机理。旨在将定性判断分子结构的VSEPR理论与定量电子结构层面分析的计算化学相衔接，为教材内容重构与教学实践提供了理论依据和案例支撑，提升教学深度。

关键词: 结构化学, 计算化学, VSEPR理论, 波函数分析

Abstract: Addressing the pedagogical challenges in structural chemistry education, particularly the transitional gap between diatomic and polyatomic molecule chapters and students' ambiguous comprehension of VSEPR (valence shell electron pair repulsion) theory’s applicability, this study develops a comprehensive teaching framework. By employing computational chemistry tools, we systematically elucidate the predictive accuracy, limitations, and failure mechanisms of VSEPR theory through electronic structure analysis. The methodology incorporates geometric structure examination and wave function analysis to reveal underlying microscopic principles. This approach bridges the qualitative molecular structure assessment of VSEPR theory with quantitative electronic structure analysis via computational chemistry, thereby providing both theoretical foundations and practical case studies for curriculum redesign and instructional enhancement.

Key words: Structural chemistry, Computational chemistry, VSEPR theory, Wave function analysis

王崇, 李思琦, 向兴德, 荣春光, 刘松. 计算化学在VSEPR理论教学中的应用[J]. 大学化学, 2026, (): 2512077.

Chong Wang, Siqi Li, Xingde Xiang, Chunguang Rong, Song Liu. Application of computational chemistry in the teaching of VSEPR theory[J]. University Chemistry, 2026, (): 2512077.

链接本文: https://www.dxhx.pku.edu.cn/CN/10.12461/PKU.DXHX202512077

https://www.dxhx.pku.edu.cn/CN/Y2026/V/I/2512077

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