摘要
采用密度泛函理论的B3LYP/cc-pVTZ水平对锕系元素的三硫化物AnS3(An=Pa,U,Np,Pu)进行理论模拟和计算。结果表明基态的PaS3和US3都具有一个对称面Cs点群的近平面结构,而基态的NpS3和PuS3则是具有两个对称面C2v点群的平面型分子,且PuS3几乎成T型结构。根据分子轨道分析,在这四个分子中的NpS3最易被激发,US3最难被激发。并且在这些分子中存在着共轭结构,根据π轨道的电子定域化分析(ELF-π)表明在AnS3分子中的共轭程度大小趋势:US3>PaS3>NpS3>PuS3。
Theoretical simulation and calculations for trisulfides of actinides AnS 3 (An=Pa,U,Np,Pu) were carried out using the B3LYP/cc-pVTZ level of density functional theory (DFT).The results indicated that the ground states of PaS 3 and US 3 were nearly planar structures with the point group Cs containing a symmetry plane,the ground states of NpS 3 and PuS 3 were a planar structure with C 2v point group containing two symmetry planes,and PuS 3 almost showed a T-shaped structure.The molecular orbital analysis indicated that NpS 3 was most easily excited in these four molecules,and US 3 was the most difficult to be excited.According to the π orbital electron localization analysis (ELF-π),the trend of conjugation degree in AnS 3 molecule was shown as follows:US 3>PaS 3>NpS 3>PuS 3.
作者
聂长明
陶鹏
NIE Changming;TAO Peng(School of Chemistry and Chemical Engineering,University of South China,Hengyang,Hunan 421001,China)
出处
《南华大学学报（自然科学版）》
2019年第3期87-93,共7页
Journal of University of South China：Science and Technology
基金
国家自然科学基金资助项目(11275090)
湖南省研究生科研创新项目(CX2018B585)
南华大学研究生科研创新项目(2018KYY051)
关键词
密度泛函
三硫化物
几何结构
键合作用
density functional theory
trisulfide
geometric structure
bonding interaction
