Determination of the local molecular structure of metal perchlorate complex from the electron paramagnetic resonance spectra for a substitution of Mn2+ ion: a complete energy matrices study

doi:10.1002/pssb.200844386

IMR OpenIR

	Determination of the local molecular structure of metal perchlorate complex from the electron paramagnetic resonance spectra for a substitution of Mn2+ ion: a complete energy matrices study
	Zhao Ya-Ru 1; Gao Ming-Liang 1; Li Yan-Fang 1; Lu Cheng 1; Kuang Xiao-Yu 1,2
通讯作者	Kuang Xiao-Yu(scu_kxy@163.com)
	2009-06-01
发表期刊	PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
ISSN	0370-1972
卷号	246 期号:6 页码:1351-1356
摘要	A simple theoretical method is introduced for studying the local molecular structure of the (MnO6)(10) coordination complex. By diagonalizing the complete energy matrices of the electro-electron repulsion, the ligand field and the spin-orbit coupling for a d(5) configuration ion in a trigonal ligand field, the local distortion structure of the (MnO6)(10) coordination complex for Mn2- ions in A PCC:Mn2+ (PCC) - {[(CH3)(2)N](2)OPOPO[N(CH3)(2)](2)} (ClO4)(2), A - Mg, Zn) complex systems is investigated. Both the second-order zero field splitting parameters b(2)(0) and the fourth-order zero field splitting parameter b(4)(0) are taken simultaneously in the structural investigation. From electron paramagnetic resonance (EPR) calculations, the local structure parameters R = 2.18 angstrom, theta = 56.38 degrees for Mn-2 ions in Mg PCC Mn2+ and R = 2.20 angstrom, theta = 56.52 degrees for Mn2+ complex systems are determined, respectively. It is found that the theoretical calculation results of the BPR spectra for Mn2+ ions in A PCC:Mn2+ complex systems are in good agreement with the experimental values. (c) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
资助者	National Natural Science Foundation ; Doctoral Education Fund of the Education Ministry of China
DOI	10.1002/pssb.200844386
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation[10774103] ; National Natural Science Foundation[10374068] ; Doctoral Education Fund of the Education Ministry of China[20050610011]
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000267045400031
出版者	WILEY-BLACKWELL
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/96118
专题	中国科学院金属研究所
通讯作者	Kuang Xiao-Yu
作者单位	1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 2.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Zhao Ya-Ru,Gao Ming-Liang,Li Yan-Fang,et al. Determination of the local molecular structure of metal perchlorate complex from the electron paramagnetic resonance spectra for a substitution of Mn2+ ion: a complete energy matrices study[J]. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS,2009,246(6):1351-1356.
APA	Zhao Ya-Ru,Gao Ming-Liang,Li Yan-Fang,Lu Cheng,&Kuang Xiao-Yu.(2009).Determination of the local molecular structure of metal perchlorate complex from the electron paramagnetic resonance spectra for a substitution of Mn2+ ion: a complete energy matrices study.PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS,246(6),1351-1356.
MLA	Zhao Ya-Ru,et al."Determination of the local molecular structure of metal perchlorate complex from the electron paramagnetic resonance spectra for a substitution of Mn2+ ion: a complete energy matrices study".PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS 246.6(2009):1351-1356.