期刊论文

中文

南华大学学报(自然科学版)

1673-0062

2019

33

3

87-93

10.19431/j.cnki.1673-0062.20190419.014

11275090:国家自然科学基金 CX2018B585:湖南省研究生科研创新项目 2018KYY051:南华大学研究生科研创新项目

本校为第一机构

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 excit...