Studies on the spin-Hamiltonian parameters of CuN(6) clusters and their tetragonal distortions due to Jahn-Teller effect for Cu(2+) in trigonal M(1-propyltetrazole)(6)(BF(4))(2) (M = Zn, Fe) crystals

CORC > 金属研究所 > 中国科学院金属研究所

	Studies on the spin-Hamiltonian parameters of CuN(6) clusters and their tetragonal distortions due to Jahn-Teller effect for Cu(2+) in trigonal M(1-propyltetrazole)(6)(BF(4))(2) (M = Zn, Fe) crystals
	P. Su ; Y. G. Yang ; W. Q. Yang ; W. C. Zheng
刊名	Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy
	2010
卷号	77 期号:5 页码:1088-1091
关键词	Electron paramagnetic resonance M(1-propyltetrazole)(6)(BF(4))(2) (M = Zn Crystal- and ligand-field theory Fe) Jahn-Teller effect Cu(2+) atomic screening constants electron-paramagnetic-res single-crystal sulfate hexahydrate charge-transfer scf functions epr ions field copper(ii)
ISSN号	1386-1425
中文摘要	This paper reports the theoretical calculations for the anisotropic and isotropic spin-Hamiltonian parameters (g factors and the hyperfine structure constants) of tetragonal CuN(6) octahedral clusters due, respectively, to the static and dynamic Jahn-Teller effects for Cu(2+) ion in the trigonal M(=Zn, Fe) sites of M(1-propyltetrazole)(6)(BF(4))(2) crystals. The calculations are carried out using the high-order perturbation formulas based on a two-mechanism model, in which besides the contributions to spin-Hamiltonian parameters due to the crystal-field mechanism concerning the crystal-field excited states in the extensively used crystal-field theory, the contributions due to charge-transfer mechanism concerning the charge-transfer excited states (which are neglected in the crystal-field theory) are included. The calculated results are in reasonable agreement with the experimental values. From the calculations the tetragonal elongations Delta R= R(parallel to) R(perpendicular to) (where R(parallel to) and R(perpendicular to) denote the Cu-N distances parallel with and perpendicular to the C(4) axis) of CuN(6) octahedral clusters due to Jahn-Teller effect are obtained. The results are discussed. (C) 2010 Elsevier B.V. All rights reserved.
原文出处	://WOS:000284971600028
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://210.72.142.130/handle/321006/31453]
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	P. Su,Y. G. Yang,W. Q. Yang,et al. Studies on the spin-Hamiltonian parameters of CuN(6) clusters and their tetragonal distortions due to Jahn-Teller effect for Cu(2+) in trigonal M(1-propyltetrazole)(6)(BF(4))(2) (M = Zn, Fe) crystals[J]. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,2010,77(5):1088-1091.
APA	P. Su,Y. G. Yang,W. Q. Yang,&W. C. Zheng.(2010).Studies on the spin-Hamiltonian parameters of CuN(6) clusters and their tetragonal distortions due to Jahn-Teller effect for Cu(2+) in trigonal M(1-propyltetrazole)(6)(BF(4))(2) (M = Zn, Fe) crystals.Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,77(5),1088-1091.
MLA	P. Su,et al."Studies on the spin-Hamiltonian parameters of CuN(6) clusters and their tetragonal distortions due to Jahn-Teller effect for Cu(2+) in trigonal M(1-propyltetrazole)(6)(BF(4))(2) (M = Zn, Fe) crystals".Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 77.5(2010):1088-1091.