Quantum-admixture model of high-spin <-> low-spin transition for Fe(III) complex molecules
文献类型：期刊论文
| 作者 | X. Y. Kuang ; K. W. Zhou |
| 刊名 | Journal of Physical Chemistry A
 |
| 出版日期 | 2000 |
| 卷号 | 104期号:31页码:7308-7313 |
| 关键词 | crossover ferric complexes magnetic-properties state interconversion intermediate-spin solid-state cooperativity dynamics |
| ISSN号 | 1089-5639 |
| 中文摘要 | A quantum admixture model for the d(5) configuration of the high-spin <----> low spin (HS <-> LS) transition ((6)A(1) <-> T-2(2)) Fe(III) complex molecules has been established by using the UCFC scheme. The analysis shows that there exists an indirect spin-orbital coupling interaction between the high-spin and low-spin states via the intermediate-spin states. This interaction may be described approximately by two small matrices (the order is 25 and 14, respectively) of the Hamiltonian, which involves the electron-electron repulsion, the ligand-field; the spin-orbit coupling, and the Zeeman interactions. By diagonalizing these matrices, the electronic and magnetic structures of the Fe(III) molecules in the spin-transition region can be derived. The results show a sensitive dependence on the ratio Delta Dq/zeta. Here zeta is the spin-orbit coupling coefficient and Delta Dq Dq - Dq(0), while Dq(0) is the ligand-field strength at the spin-transition point. From this model a reasonable explanation for the temperature-dependent magnetic moment of the Fe(III) in [Fe(3-OEt-SalAPA)(2)]ClO4. C6H6 molecules has been given. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/37074]  |
| 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 | X. Y. Kuang,K. W. Zhou. Quantum-admixture model of high-spin <-> low-spin transition for Fe(III) complex molecules[J]. Journal of Physical Chemistry A,2000,104(31):7308-7313. |
| APA | X. Y. Kuang,&K. W. Zhou.(2000).Quantum-admixture model of high-spin <-> low-spin transition for Fe(III) complex molecules.Journal of Physical Chemistry A,104(31),7308-7313. |
| MLA | X. Y. Kuang,et al."Quantum-admixture model of high-spin <-> low-spin transition for Fe(III) complex molecules".Journal of Physical Chemistry A 104.31(2000):7308-7313. |
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来源：金属研究所
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