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)
文献类型：期刊论文
| 作者 | Z. Li ; X. Y. Kuang ; T. F. Yang ; Y. Li |
| 刊名 | Molecular Physics
 |
| 出版日期 | 2008 |
| 卷号 | 106期号:24页码:2677-2683 |
| 关键词 | crystal fields electronic structure EPR electron-paramagnetic-resonance ferrous fluosilicate fe-3+ |
| ISSN号 | 0026-8976 |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32910]  |
| 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 | 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. |
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来源：金属研究所
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