| 聂长明,陶鹏.锕系元素的三硫化物AnS3(AnPa—Pu)的几何结构和键合作用的理论研究[J].南华大学学报(自然科学版),2019,33(3):87~93.[NIE Changming,TAO Peng.Study on Geometric Structures and Bonding Interactions for Trisulfides of Actinide AnS3 (AnPa—Pu) by DFT Method[J].Journal of University of South China(Science and Technology),2019,33(3):87~93.] |
| 锕系元素的三硫化物AnS3(AnPa—Pu)的几何结构和键合作用的理论研究 |
| Study on Geometric Structures and Bonding Interactions for Trisulfides of Actinide AnS3 (AnPa—Pu) by DFT Method |
| 投稿时间：2019-03-14 |
| DOI： |
| 中文关键词: 密度泛函 三硫化物 几何结构 键合作用 |
| 英文关键词:density functional theory trisulfide geometric structure bonding interaction |
| 基金项目: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) |
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| 中文摘要: |
| 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。 |
| 英文摘要: |
| Theoretical simulation and calculations for trisulfides of actinides AnS3 (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 PaS3 and US3 were nearly planar structures with the point group Cs containing a symmetry plane,the ground states of NpS3 and PuS3 were a planar structure with C2v point group containing two symmetry planes,and PuS3 almost showed a T-shaped structure.The molecular orbital analysis indicated that NpS3 was most easily excited in these four molecules,and US3 was the most difficult to be excited.According to the π orbital electron localization analysis (ELF-π),the trend of conjugation degree in AnS3 molecule was shown as follows:US3>PaS3>NpS3>PuS3. |
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