Magnetic theory for Mn-III-O-Mn-III spin-cluster in oxo-bridged covalent complex Mn2O(5-NO(2)saldien)(2)

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	Magnetic theory for Mn-III-O-Mn-III spin-cluster in oxo-bridged covalent complex Mn2O(5-NO(2)saldien)(2)
	Kuang, XY ; Zhou, KW
通讯作者	Kuang, XY()
	2002-05-31
发表期刊	CHEMICAL PHYSICS LETTERS
ISSN	0009-2614
卷号	358 期号:3-4 页码:207-212
摘要	A theoretical method for describing magnetic-exchange-interact ions in covalent molecular systems is established by introducing covalent effect into Girerd-Journaux-Kahn's (GJK) magnetic formula and adopting our Double-Slater-Function (DSF) calculation method. The calculations show that the exchange coupling parameter J depends sensitively on the covalent factor N: the stronger the covalent effect the stronger the antiferromagnetic exchange interaction; the direct- and kinetic- exchange interactions are both important. The calculation for Mn-III-O-Mn-III spin-clusters in Mn2O(5-NO(2)saldien)(2) reveals that about 30% of the antiferromagnetic contribution comes from covalent effect, and that the theoretical values J = -111.02 to - 138.85 cm(-1) agree well with the experimental findings (J((expt.)) = -120 cm(-1)). (C) 2002 Elsevier Science B.V. All rights reserved.
收录类别	SCI
语种	英语
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000176417500006
出版者	ELSEVIER SCIENCE BV
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/321006/114318
专题	中国科学院金属研究所
通讯作者	Kuang, XY
作者单位	1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 2.Acad Sinica, Int Ctr Mat Phys, Chengdu 610065, Peoples R China 3.Sichuan Univ, Dept Phys, Chengdu 610065, Peoples R China 4.CCAST, World Lab, Beijing 100080, Peoples R China
推荐引用方式 GB/T 7714	Kuang, XY,Zhou, KW. Magnetic theory for Mn-III-O-Mn-III spin-cluster in oxo-bridged covalent complex Mn2O(5-NO(2)saldien)(2)[J]. CHEMICAL PHYSICS LETTERS,2002,358(3-4):207-212.
APA	Kuang, XY,&Zhou, KW.(2002).Magnetic theory for Mn-III-O-Mn-III spin-cluster in oxo-bridged covalent complex Mn2O(5-NO(2)saldien)(2).CHEMICAL PHYSICS LETTERS,358(3-4),207-212.
MLA	Kuang, XY,et al."Magnetic theory for Mn-III-O-Mn-III spin-cluster in oxo-bridged covalent complex Mn2O(5-NO(2)saldien)(2)".CHEMICAL PHYSICS LETTERS 358.3-4(2002):207-212.