Quantum-admixture model of high-spin <-> Low-spin transition for ferrous complex molecules

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	Quantum-admixture model of high-spin <-> Low-spin transition for ferrous complex molecules
	X. Y. Kuang; K. W. Zhou
	2005
发表期刊	Journal of Physical Chemistry A
ISSN	1089-5639
卷号	109 期号:44 页码:10129-10137
摘要	A quantum-admixture model for the d(6) configuration ferrous complex molecules with the high-spin <-> low-spin transition has been established by using the unified crystal-field-coupling (UCFC) scheme. A general study has been made on the spin transition of octahedrally coordinated d(6) complexes, and a special application has been given to an Fe(II) compound Fe-II(TRIM)(2)(PhCO2)(ClO4). The results show the following: (i) The quantum picture of the spin transition of a d6 System, such as Fe(II), is much more complex than a simple transition between the pure T-5(2), and (1)A(1)g states as usually understood. In practice, owing to spin-orbit coupling, spin is no longer a good quantum number and there is no longer a pure T-5(2), or (1)A(1)g. state. Each of them splits into substates and each substate is a linear combination of various multiplets. The high-spin -> low-spin transition of an octahedrally coordinated d6 ion is practically the crossover of the two lowest substates of 5T2, at the critical point. (ii) At the spin-transition critical point the magnetic moment mu(eff) approximate to 5.22 mu(B), which is obviously different from the simple average of they mu(eff) values of high-spin and low-spin states but near the saturation value. (iii) The calculation of the effective molecular magnetic moment mu(eff) for an octahedrally coordinated Fe(II) ion shows that the mu(eff)-T curve is in good agreement with Lemercier et al.'s experiment and both the low-spin value mu(eff) = 0.51 mu(B) and the high-spin value mu(eff) = 5.4 mu(B) are comparable with the experimental values 0.76 mu(B) and 5.4 mu(B), respectively. (iv) The T dependence of the crystal field parameter Dq in the spin-transition region is approximately linear.
部门归属	ccast, world lab, beijing 100080, peoples r china. sichuan univ, dept phys, chengdu 610065, peoples r china. acad sinica, int ctr mat phys, shenyang 110016, peoples r china. sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china.;zhou, kw (reprint author), ccast, world lab, pob 8730, beijing 100080, peoples r china;zkwxx@263.net
关键词	Low-spin Transitions Thermal Hysteresis Crossover Iron(Ii) State Temperature Compound Equilibrium Solids Ion
URL	查看原文
WOS记录号	WOS:000233342300027
引用统计	被引频次：3[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/321006/34890
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 ferrous complex molecules[J]. Journal of Physical Chemistry A,2005,109(44):10129-10137.
APA	X. Y. Kuang,&K. W. Zhou.(2005).Quantum-admixture model of high-spin <-> Low-spin transition for ferrous complex molecules.Journal of Physical Chemistry A,109(44),10129-10137.
MLA	X. Y. Kuang,et al."Quantum-admixture model of high-spin <-> Low-spin transition for ferrous complex molecules".Journal of Physical Chemistry A 109.44(2005):10129-10137.