Theoretical investigations of the electronic and magnetic structures for the CoCl(4) (2-) cluster in Cs(3)CoCl(5) crystal
文献类型：期刊论文
| 作者 | T. Qu ; X. Y. Kuang ; Y. F. Li ; R. P. Chai |
| 刊名 | Chemical Physics Letters
 |
| 出版日期 | 2011 |
| 卷号 | 504期号:4-6页码:170-174 |
| 关键词 | ground-state spectra field coordination dependence complexes chlorides cs3cobr5 fe-3+ ions |
| ISSN号 | 0009-2614 |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/30632]  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。