一道无机化学习题的量子化学研究——P_(4)^(2-)团簇的结构搜索与性质  

Quantum Chemistry Research on an Inorganic Chemistry Problem:Structure Search and Properties of P_(4)^(2-) Clusters

作　　者：刘偌曦 王乐遥 刘苏能 曾贝衍 毕瑞敏 张致慧[1] Ruoxi Liu;Leyao Wang;Suneng Liu;Beiyan Zeng;Ruimin Bi;Zhihui Zhang(School of Petrochemical Engineering,Changzhou University,Changzhou 213164,Jiangsu Province,China)

机构地区：[1]常州大学石油化工学院,江苏常州213164

出　　处：《大学化学》2022年第11期192-199,共8页University Chemistry

基　　金：常州大学教研课题(SHJY201902)。

摘　　要：从量子化学角度深入探究并拓展一道本科无机化学问题。介绍P_(4)^(2-)原子团簇,详细呈现P_(4)^(2-)团簇结构搜索、过渡态搜索,计算稳定构型的Gibbs自由能过程;从量子化学角度分析P_(4)^(2-)团簇及过渡态的结构,计算结构的电子定域化函数(Electron Localization Function,ELF)及作盆分析阐述体系离域情况并讨论孤对芳香性的特点。This paper explores and expands an undergraduate inorganic chemistry problem in depth from the perspective of quantum chemistry.It sheds light on the P_(4)^(2-)clusters of which the structures and transition states were searched and the Gibbs free energy of the stable configuration was calculated.Meanwhile,we analyzed the clusters and their transition states,calculated the electron localization function(ELF),elaborated the delocalization of the system through basin population and then discussed the characteristics of lone pair aromaticity of the P_(4)^(2-)clusters in the viewpoint of quantum chemistry.

关 键 词：团簇 计算化学 过渡态搜索 电子定域化函数 芳香性 

分 类 号：G64[文化科学—高等教育学] O641[文化科学—教育学]