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

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	Theoretical study of spin-singlet contributions to zero-field splitting of a 3d(6) ion in a trigonal ligand field and applications to Fe(2+) in FeSiF(6)center dot 6H(2)O and FeCO(3)
	Z. Li; X. Y. Kuang; T. F. Yang; Y. Li
	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.
部门归属	[li, zhe; kuang, xiao-yu; yang, tao-fen; li, ying] sichuan univ, inst atom & mol phys, chengdu 610064, peoples r china. [kuang, xiao-yu] acad sinica, int ctr mat phys, shenyang 110015, peoples r china.;kuang, xy (reprint author), sichuan univ, inst atom & mol phys, chengdu 610064, peoples r china;scu_kuang@163.com
关键词	Crystal Fields Electronic Structure Epr Electron-paramagnetic-resonance Ferrous Fluosilicate Fe-3++
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32910
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Z. Li,X. Y. Kuang,T. F. Yang,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 Fe(2+) in FeSiF(6)center dot 6H(2)O and FeCO(3)[J]. Molecular Physics,2008,106(24):2677-2683.
APA	Z. Li,X. Y. Kuang,T. F. Yang,&Y. Li.(2008).Theoretical study of spin-singlet contributions to zero-field splitting of a 3d(6) ion in a trigonal ligand field and applications to Fe(2+) in FeSiF(6)center dot 6H(2)O and FeCO(3).Molecular Physics,106(24),2677-2683.
MLA	Z. Li,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 Fe(2+) in FeSiF(6)center dot 6H(2)O and FeCO(3)".Molecular Physics 106.24(2008):2677-2683.