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| Bonding nature of the actinide tetrafluorides AnF(4) (An = Th-Cm) | |
| Wang, CY; Cheng, C; Su, J; Huai, P; Su, J (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai, Peoples R China. | |
| 2015 | |
| Source Publication | MOLECULAR PHYSICS
 |
| ISSN | 0026-8976 |
| Volume | 113Issue:22Pages:3450—3458 |
| Subtype | 期刊文献 |
| Abstract | The knowledge of chemical bonding for actinide fluoride compounds is essential to understand and predict the physical and chemical behaviour of actinide elements in fluoride molten salt. In this work, the bonding nature of actinide tetrafluorides AnF(4) (An = Th-Cm) is investigated by using scalar relativistic density functional theory. Bond order analyses show relatively stronger An-F bonds for An = U-Np and weaker ones for An = Th, Am, and Cm. Despite the dominant ionic character of An-F bonds, a considerable covalent interaction is indicated by the overlap integral value of F 2p and actinide 5f, 6d orbitals. Both natural population analyses and electron density analyses show that An-F covalency rises initially before reducing in the latter systems with the maximum at Np and Pu and the obviously strong ionic bonding character in An = Th, Am, and Cm. Compared to AnCp(4) (Cp = (5)-C5H5) reported in the literature, our study on AnF(4) suggests a much more prominent actinide-ligand covalent interaction. And the roles of orbital overlap and near-degeneracy in driving covalency are discussed. |
| Keyword | Ray-absorption Spectroscopy Density-functional Theory Quantum-chemical Methods Electronic-structure Vibrational Frequencies Molecular-structure Gaseous Uf4 Complexes Thorium Covalency |
| Indexed By | SCI |
| Language | 英语 |
| WOS ID | WOS:000364828200010 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.sinap.ac.cn/handle/331007/24876 |
| Collection | 中科院上海应用物理研究所2011-2020年 |
| Corresponding Author | Su, J (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai, Peoples R China. |
| Recommended Citation GB/T 7714 | Wang, CY,Cheng, C,Su, J,et al. Bonding nature of the actinide tetrafluorides AnF(4) (An = Th-Cm)[J]. MOLECULAR PHYSICS,2015,113(22):3450—3458. |
| APA | Wang, CY,Cheng, C,Su, J,Huai, P,&Su, J .(2015).Bonding nature of the actinide tetrafluorides AnF(4) (An = Th-Cm).MOLECULAR PHYSICS,113(22),3450—3458. |
| MLA | Wang, CY,et al."Bonding nature of the actinide tetrafluorides AnF(4) (An = Th-Cm)".MOLECULAR PHYSICS 113.22(2015):3450—3458. |
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| File Name/Size | DocType | Version | Access | License | ||
| Bonding nature of th（727KB） | 期刊论文 | 作者接受稿 | 开放获取 | CC BY-NC-SA | View Application Full Text | |
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