Bonding nature of the actinide tetrafluorides AnF(4) (An = Th-Cm)

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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	113 Issue:22 Pages: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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