Theoretical study of spin-singlet contributions to zero-field splitting of a 3d(6) ion in a trigonal ligand field and applications to Fe2+ in FeSiF6 center dot 6H(2)O and FeCO3

doi:10.1080/00268970802631763

IMR OpenIR

	Theoretical study of spin-singlet contributions to zero-field splitting of a 3d(6) ion in a trigonal ligand field and applications to Fe2+ in FeSiF6 center dot 6H(2)O and FeCO3
	Li, Zhe 1; Kuang, Xiao-Yu 1,2; Yang, Tao-Fen 1; Li, Ying 1
通讯作者	Kuang, Xiao-Yu(scu_kuang@163.com)
	2008
发表期刊	MOLECULAR PHYSICS
ISSN	0026-8976
卷号	106 期号:24 页码:2677-2683
摘要	The complete energy matrix (210 x 210) for d(6)(d(4)) configuration ions in a trigonal ligand field is constructed. The energy levels and zero-field splitting parameters in ferrous fluosilicate and ferrous carbonate are studied. The contributions of spin singlets to zero-field splitting parameters in a trigonal ligand field are investigated for the first time. The calculation results indicate that the spin-singlet contribution to second-order zero-field splitting parameter D is negligible, but the contributions to fourth-order zero-field splitting parameter a - F cannot be neglected. Moreover, it is found that the stronger the trigonal ligand field, the larger are the spin-singlet contributions to the zero-field splitting parameters.
关键词	crystal fields electronic structure EPR
资助者	Education Ministry ; National Natural Science Foundation
DOI	10.1080/00268970802631763
收录类别	SCI
语种	英语
资助项目	Education Ministry[20050610011] ; National Natural Science Foundation[10774103]
WOS研究方向	Physics
WOS类目	Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000263929200003
出版者	TAYLOR & FRANCIS LTD
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/93175
专题	中国科学院金属研究所
通讯作者	Kuang, Xiao-Yu
作者单位	1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610064, Peoples R China 2.Acad Sinica, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
推荐引用方式 GB/T 7714	Li, Zhe,Kuang, Xiao-Yu,Yang, Tao-Fen,et al. Theoretical study of spin-singlet contributions to zero-field splitting of a 3d(6) ion in a trigonal ligand field and applications to Fe2+ in FeSiF6 center dot 6H(2)O and FeCO3[J]. MOLECULAR PHYSICS,2008,106(24):2677-2683.
APA	Li, Zhe,Kuang, Xiao-Yu,Yang, Tao-Fen,&Li, Ying.(2008).Theoretical study of spin-singlet contributions to zero-field splitting of a 3d(6) ion in a trigonal ligand field and applications to Fe2+ in FeSiF6 center dot 6H(2)O and FeCO3.MOLECULAR PHYSICS,106(24),2677-2683.
MLA	Li, Zhe,et al."Theoretical study of spin-singlet contributions to zero-field splitting of a 3d(6) ion in a trigonal ligand field and applications to Fe2+ in FeSiF6 center dot 6H(2)O and FeCO3".MOLECULAR PHYSICS 106.24(2008):2677-2683.