Theoretical investigations of the spin Hamiltonian parameters for the two trigonal Cr3+ centers in GASH

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	Theoretical investigations of the spin Hamiltonian parameters for the two trigonal Cr3+ centers in GASH
	S. Y. Wu ; H. N. Dong
刊名	Journal of Magnetism and Magnetic Materials
	2005
卷号	285 期号:1-2 页码:169-176
关键词	electron-nuclear double resonance (ENDOR) crystal fields and spin Hamiltonians impurity structures Cr3+ guanidinium aluminum sulfate hexahydrate (GASH) aluminum sulfate hexahydrate electron-paramagnetic-resonance hyperfine interaction ions crystal temperature pressure spectra transition chromium
ISSN号	0304-8853
中文摘要	The spin Hamiltonian (SH) parameters (zero-field splitting D. anisotropic g factors g(1), g(2), the hyperfine structure constants A(parallel to), A(perpendicular to), the nuclear quadrupole interaction constant Q' and the effective nuclear g value g(n)') for the two trigonal Cr-53(3+) centers I and II in guanidinium aluminum sulfate hexahydrate are theoretically investigated by using the perturbation formulas of the SH parameters for a 3d(3) ion in trigonal symmetry. According to the studies, the impurity-ligand bonding angles beta(i) in center I (or II) are found to be about 1degrees (or 0.9degrees) smaller than the corresponding metal-ligand bonding angles beta(i)(H) of the host Al3+ sites, and then the trigonal distortions for the impurity centers are also smaller than those in the hosts. The calculated SH parameters based oil the above local angles are in good agreement with the observed values of EPR and ENDOR measurements. Meanwhile, the negative D values for both centers are theoretically verified. Further, the quantitative expressions are established to associate the orbital coefficients a and h in the formula of A(parallel to) (or A(perpendicular to)) with the trigonal distortion of the studied impurity centers for the first time. The validity of the results is discussed. (C) 2004 Elsevier B.V. All rights reserved.
原文出处	://WOS:000225750900022
公开日期	2012-04-14
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/35129]
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. Theoretical investigations of the spin Hamiltonian parameters for the two trigonal Cr3+ centers in GASH[J]. Journal of Magnetism and Magnetic Materials,2005,285(1-2):169-176.
APA	S. Y. Wu,&H. N. Dong.(2005).Theoretical investigations of the spin Hamiltonian parameters for the two trigonal Cr3+ centers in GASH.Journal of Magnetism and Magnetic Materials,285(1-2),169-176.
MLA	S. Y. Wu,et al."Theoretical investigations of the spin Hamiltonian parameters for the two trigonal Cr3+ centers in GASH".Journal of Magnetism and Magnetic Materials 285.1-2(2005):169-176.