Theoretical studies of the spin Hamiltonian parameters and local structures for Cs3CoX5 (X = Cl, Br)
文献类型：期刊论文
| 作者 | S. Y. Wu ; H. N. Dong ; X. Y. Gaa |
| 刊名 | Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy
 |
| 出版日期 | 2006 |
| 卷号 | 63期号:3页码:749-753 |
| 关键词 | crystal-fields and spin hamiltonians Cs3CoX5 (X = Cl electron paramagnetic resonance Br) (EPR) Co2+ polarized neutron-diffraction ensemble-representable densities atomic screening constants magnetic-structure factors superposition model crystal-structure optical spectra ground-states scf functions cocl42 ion |
| ISSN号 | 1386-1425 |
| 中文摘要 | The spin Hamiltonian (SH) parameters (zero-field splitting D and anisotropic g factors g(parallel to) and g(perpendicular to)) and local structures for Cs3COX5 (X = Cl, Br) are theoretically studied from the perturbation formulas of the SH parameters for a 3d(7) ion in tetragonally distorted tetrahedra based on the cluster approach. In these formulas, both the contributions from the crystal-field (CF) mechanism and those from the charge-transfer (CT) mechanism are taken into account. It is found that the [COX4](2-) clusters are slightly elongated and the tetragonal distortion angles Delta theta(=theta-theta(0), where theta(0) approximate to 54.74 degrees is the bonding angle related to the C-4-axis in regular tetrahedra) are about -1.68 degrees and -1.71 degrees for X = Cl and Br, respectively. The calculated SH parameters as well as the effective magnetic moments based on the above angles are in reasonable agreement with the observed values. From the studies, the importance of the contributions to the SH parameters from the CT mechanism increases with increasing the spin-orbit coupling coefficient of the ligand, i.e., Cl- < Br-. The results are compared with those obtained from the conventional crystal-field model in the previous works. (c) 2005 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34574]  |
| 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 | S. Y. Wu,H. N. Dong,X. Y. Gaa. Theoretical studies of the spin Hamiltonian parameters and local structures for Cs3CoX5 (X = Cl, Br)[J]. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,2006,63(3):749-753. |
| APA | S. Y. Wu,H. N. Dong,&X. Y. Gaa.(2006).Theoretical studies of the spin Hamiltonian parameters and local structures for Cs3CoX5 (X = Cl, Br).Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,63(3),749-753. |
| MLA | S. Y. Wu,et al."Theoretical studies of the spin Hamiltonian parameters and local structures for Cs3CoX5 (X = Cl, Br)".Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 63.3(2006):749-753. |
入库方式： OAI收割
来源：金属研究所
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