Fitting of EPR spectra: The importance of a flexible bandwidth

Utilizing a standard spin Hamiltonian for an S = 3 2 spin system, we fit complete X-band powder EPR spectra of the Cr ( oxalate ) 3 3 - anion diluted into K 3[Co(oxalate) 3]·3H 2O. By using models for the bandshape and bandwidths of varying degree of flexibility, we show that the successful outcome...

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Bibliographic Details
Published in:Journal of magnetic resonance (1997) 2010-12, Vol.207 (2), p.283-286
Main Authors: Husein Mor, Hasan, Weihe, Høgni, Bendix, Jesper
Format: Article
Language:English
Subjects:
Algorithms
Anisotropy
Bandshape
Bandwidth
Cobalt - chemistry
Crystallization
Electromagnetic Fields
Electron Spin Resonance Spectroscopy - statistics & numerical data
EPR
Fitting
Fittings
Flexibility
Indicators and Reagents
Least-Squares Analysis
Line broadening
Mathematical models
Powders
Spectra
Spin Hamiltonian
X-band
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Summary:Utilizing a standard spin Hamiltonian for an S = 3 2 spin system, we fit complete X-band powder EPR spectra of the Cr ( oxalate ) 3 3 - anion diluted into K 3[Co(oxalate) 3]·3H 2O. By using models for the bandshape and bandwidths of varying degree of flexibility, we show that the successful outcome of such a fitting endeavour very much depends on the used bandshape–bandwidth model. The best results are obtained when the bandwidth model incorporates anisotropic intrinsic bandwidths in addition to being able to account for inhomogeneous line broadening caused by distributions of the spin Hamiltonian parameters.
ISSN:1090-7807
1096-0856
DOI:10.1016/j.jmr.2010.09.011