大学化学2025，Vol.40Issue(3)：10-15,6.DOI:10.12461/PKU.DXHX202402058
浅谈量子化学计算中的电子间交换作用
Brief Discussion on the Electronic Exchange Interaction in Quantum Chemistry Computations
摘要
Abstract
In density functional theory(DFT)quantum chemistry calculations,it is necessary to set parameters for the exchange-correlation functional.Consequently,electronic exchange interaction becomes an important physical quantity frequently mentioned in computational chemistry courses.To facilitate students'better understanding of exchange interaction,this article uses helium and carbon atoms as examples to discuss the difference between exchange interaction and the common Coulomb interaction,explain why the exchange interaction originates from the Pauli exclusion principle,and illustrate how Hund's rule can be understood through the exchange interaction.关键词
计算化学/电子交换作用/泡利不相容原理/洪特规则Key words
Computational chemistry/Electronic exchange interaction/Pauli exclusion principle/Hund's rule分类
社会科学引用本文复制引用
降雅男,马玉臣..浅谈量子化学计算中的电子间交换作用[J].大学化学,2025,40(3):10-15,6.基金项目
国家自然科学基金(22273048,21833004) （22273048,21833004）
山东大学本科教育教学改革研究项目(2023Y102) （2023Y102）
