Quantum-admixture model of high-spin <-> low-spin transition for Fe(III) complex molecules

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	Quantum-admixture model of high-spin <-> low-spin transition for Fe(III) complex molecules
	X. Y. Kuang; K. W. Zhou
	2000
发表期刊	Journal of Physical Chemistry A
ISSN	1089-5639
卷号	104 期号:31 页码:7308-7313
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.
部门归属	sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. acad sinica, int ctr mat phys, shenyang 110015, peoples r china. sichuan univ, dept phys, chengdu 610064, peoples r china. ccast, world lab, beijing 100080, peoples r china.;kuang, xy (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china
关键词	Crossover Ferric Complexes Magnetic-properties State Interconversion Intermediate-spin Solid-state Cooperativity Dynamics
URL	查看原文
WOS记录号	WOS:000088683600022
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/37074
专题	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.