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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
Corresponding AuthorKuang, XY()
2002-05-31
Source PublicationCHEMICAL PHYSICS LETTERS
ISSN0009-2614
Volume358Issue:3-4Pages:207-212
AbstractA 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.
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000176417500006
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/114318
Collection中国科学院金属研究所
Corresponding AuthorKuang, XY
Affiliation1.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
Recommended Citation
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.
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