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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 31, Number 6
BKCSDE 31(6)
June 20, 2010 

Determination of Strongly Interacting Spin Exchange Path and Spin Lattice Model of (VO)2(H2O){O3P-(CH2)3-PO3}.2H2O on the Basis of Spin Dimer Analysis
Dae Hyun Kim, Hyun Joo Koo*
Spin dimer analysis, Magnetic orbital, Spin exchange interactions, Electronic structure calculations
The spin exchange interactions of (VO)2(H2O){O3P-(CH2)3-PO3}.2H2O were examined by spin dimer analysis based on extended Huckel tight binding method. The strongest spin exchange interaction occurs through the super-superexchange path J2 and the second strongest spin exchange interaction occurs through the superexchange interaction path J1. There are two strongly interacting spin exchange paths in (VO)2(H2O){O3P-(CH2)3-PO3}.2H2O. Therefore, magnetic susceptibility curve of (VO)2(H2O){O3P-(CH2)3-PO3}.2H2O can be well reproduced by an alternating onedimensional antiferromagnetic chain model rather than an isolated spin dimer model.
1665 - 1668
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