 Authors
 Year
 2010
 Title
 Calculation of the zerofield splitting D and g(perp)parameters in EPR for d3 spin systems in strong and moderate axial fields
 Number of pages
 9
 Publisher
 arXiv.org
 Document type
 Working paper
 Faculty
 Faculty of Science (FNWI)
 Institute
 Van 't Hoff Institute for Molecular Sciences (HIMS)
 Abstract

Numerical and analytical methods are used to investigate the calculation of the zero field splitting 2D and g(perp) parameters in EPR for octahedrally surrounded d3 spin systems (S = 3/2) in strong and moderate axial crystal fields (D>=h{\nu}). Exact numerical computer calculations are compared with analytical results obtained from thirdorder perturbation theory. From the analyses we conclude that EPR measurements performed at a single frequency with the magnetic field H at a magic angle {\alpha}_M, where 62deg < {\alpha}_M < 63deg, with respect to the axial crystal field of the d3 spin system, yields an almost exact solution in thirdorder perturbation theory. For dual frequency experiments, i.e. XK, XQ and KQ band experiments, performed with the magnetic field H at an angle of {\alpha} = 90deg with respect to the axial crystal field, the ratio h\u{psion}/2D has to be smaller than 0.25 in order to use third order perturbation calculations within an error limit of 0.020% in the g(perp) values. For values of h\u{psion}/2D >= 0.25 one has to proceed with exact numerical computer calculations. Finally, we conclude that measurements performed at a single EPR frequency experiment with the magnetic field H directed along two specific angles with respect to the axial crystal field of the octahedrally surrounded d3 centre, i.e. {\alpha} = 90deg and {\alpha} = 35deg16 respectively, thirdorder perturbation theory gives nonreliable results for the D and g(perp)values.
 Permalink
 http://hdl.handle.net/11245/1.343857
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