摘要
采用密度泛函理论的B3LYP方法,在6-311+G(d,p)基组水平上计算研究了Cu3团簇与甲苯、二甲苯、三甲苯分子作用的各种异构体结构和频率,比较各异构体间的能量关系,得到最稳定的几何构型.通过分析Cu3和苯系列化合物作用的结合能和前线轨道等性质,从而了解该类配合物的作用机理.
The complexes of Cu3 cluster with methylbenzene,xylene,trimethylbenzene have been investigated by using the B3LYP of density functional theory,with the 6-311+G(d,p)basis set employed for all atoms.The most stable geometries were completely optimized and then characterized as energy minimums without imaginary frequencies on the basis of the frequency analysis.Based on the DFT calculations,the properties of complex,such as binding energy and frontier molecular orbitals,are discussed to obtain the mechanisms of Cu3 with benzene series.
作者
刘婧
冷艳丽
张榕芳
慕红梅
张建辉
LIU Jing;LENG Yan-Li;ZHANG Rong-Fang;MU Hong-Mei;ZHANG Jian-Hui(Department of Food and Chemical Engineering,Gansu Agriculture Technology College,Lanzhou 730020,China;School of Chemical Engineering,Guizhou Minzu Unversity,Guiyang 550025,China;Department of Environment and Chemical Engineering,Lanzhou Resources&Environment Voc-Tech College,Lanzhou 730021,China)
出处
《原子与分子物理学报》
CAS
北大核心
2020年第1期41-45,共5页
Journal of Atomic and Molecular Physics
基金
甘肃省教育厅高等学校科研项目(2015A-196,2018A-213)
甘肃农业职业技术学院科研流动站项目
兰州资源环境职业技术学院科研项目(Z2016-04)。
关键词
密度泛函理论
苯系物
结合能
前线轨道
Density functional theory
Benzene series
Binding energy
Frontier molecular orbitals
