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
刊名	MOLECULAR PHYSICS
	2015
卷号	113 期号:22 页码:3450—3458
关键词	RAY-ABSORPTION SPECTROSCOPY DENSITY-FUNCTIONAL THEORY QUANTUM-CHEMICAL METHODS ELECTRONIC-STRUCTURE VIBRATIONAL FREQUENCIES MOLECULAR-STRUCTURE GASEOUS UF4 COMPLEXES THORIUM COVALENCY
ISSN号	0026-8976
通讯作者	Su, J (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai, Peoples R China.
英文摘要	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.
收录类别	SCI
语种	英语
WOS记录号	WOS:000364828200010
公开日期	2016-03-08
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/24876]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
推荐引用方式 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.(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.