Theoretical investigations of the electronic and magnetic structures for the CoCl(4) (2-) cluster in Cs(3)CoCl(5) crystal

IMR OpenIR

	Theoretical investigations of the electronic and magnetic structures for the CoCl(4) (2-) cluster in Cs(3)CoCl(5) crystal
	T. Qu; X. Y. Kuang; Y. F. Li; R. P. Chai
	2011
发表期刊	Chemical Physics Letters
ISSN	0009-2614
卷号	504 期号:4-6 页码:170-174
摘要	On the basis of the complete energy matrices for a d(7) configuration ion in D(2d) symmetry ligand-field, the local structure parameter theta = 52.60 degrees for [CoCl(4)](2-) clusters in Cs(3)CoCl(5) crystal is determined. It is shown that the ligand-field calculation results of theta are associated with the equivalent positions of the effective charges of chlorine ions, which are slightly different from the nuclear positions of chlorine ions theta(0) = 53.0 degrees +/- 0.2 degrees found by X-ray diffraction experiment. This difference means that there exists an obvious polarization effect for the electron clouds of chlorine ions in Cs(3)CoCl(5) crystal. Furthermore, the theoretical g-factors and paramagnetic susceptibility are in agreement with the experimental findings. (C) 2011 Elsevier B.V. All rights reserved.
部门归属	[qu, ting; kuang, xiao-yu; li, yan-fang; chai, rui-peng] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [kuang, xiao-yu] acad sinica, int ctr mat phys, shenyang 110016, peoples r china.;kuang, xy (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;scu_kuang@163.com
关键词	Ground-state Spectra Field Coordination Dependence Complexes Chlorides Cs3cobr5 Fe-3++ Ions
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30632
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	T. Qu,X. Y. Kuang,Y. F. Li,et al. Theoretical investigations of the electronic and magnetic structures for the CoCl(4) (2-) cluster in Cs(3)CoCl(5) crystal[J]. Chemical Physics Letters,2011,504(4-6):170-174.
APA	T. Qu,X. Y. Kuang,Y. F. Li,&R. P. Chai.(2011).Theoretical investigations of the electronic and magnetic structures for the CoCl(4) (2-) cluster in Cs(3)CoCl(5) crystal.Chemical Physics Letters,504(4-6),170-174.
MLA	T. Qu,et al."Theoretical investigations of the electronic and magnetic structures for the CoCl(4) (2-) cluster in Cs(3)CoCl(5) crystal".Chemical Physics Letters 504.4-6(2011):170-174.

条目包含的文件
文件名称/大小	文献类型	版本类型	开放类型	使用许可
Theoretical investig（348KB）			开放获取	--