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

作　　者：降雅男 马玉臣[1] Yanan Jiang;Yuchen Ma(School of Chemistry and Chemical Engineering,Shandong University,Jinan 250100,China)

机构地区：[1]山东大学化学与化工学院,济南250100

出　　处：《大学化学》2025年第3期10-15,共6页University Chemistry

基　　金：国家自然科学基金(22273048,21833004);山东大学本科教育教学改革研究项目(2023Y102)。

摘　　要：常用的密度泛函理论量子化学计算需要为交换相关泛函设置参数。电子间交换作用也就成为计算化学教学中经常提及的重要物理量。为了便于学生理解交换作用,以氦原子和碳原子为例,利用现有结构化学教材中的知识,本文阐释了交换作用与一般库仑作用的区别,为何交换作用源于泡利原理,以及如何通过交换作用理解洪特规则。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 

分 类 号：G64[文化科学—高等教育学] O6[文化科学—教育学]