CAS OpenIR  > 中科院上海应用物理研究所2011-2020年
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 PublicationMOLECULAR PHYSICS
ISSN0026-8976
Volume113Issue:22Pages:3450—3458
Subtype期刊文献
AbstractThe 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.
KeywordRay-absorption Spectroscopy Density-functional Theory Quantum-chemical Methods Electronic-structure Vibrational Frequencies Molecular-structure Gaseous Uf4 Complexes Thorium Covalency
Indexed BySCI
Language英语
WOS IDWOS:000364828200010
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/24876
Collection中科院上海应用物理研究所2011-2020年
Corresponding AuthorSu, 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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