计算化学在VSEPR理论教学中的应用

doi:10.12461/PKU.DXHX202512077

Abstract

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

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.

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Application of computational chemistry in the teaching of VSEPR theory

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