Calculation of the zero-field splitting D and g(perp)parameters in EPR for d3 spin systems in strong and moderate axial fields

Th. W. Kool; B. Bollegraaf

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arXiv · 1005.0159

Calculation of the zero-field splitting D and g(perp)parameters in EPR for d3 spin systems in strong and moderate axial fields

Th. W. Kool·B. Bollegraaf

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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|>=hν). Exact numerical computer calculations are compared with analytical results obtained from third-order perturbation theory. From the analyses we conclude that EPR measurements performed at a single frequency with the magnetic field H at a magic angle α_M, where 62deg < α_M < 63deg, with respect to the axial crystal field of the d3 spin system, yields an almost exact solution in third-order perturbation theory. For dual frequency experiments, i.e. X-K, X-Q and K-Q band experiments, performed with the magnetic field H at an angle of α = 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. α = 90deg and α = 35deg16 respectively, third-order perturbation theory gives non-reliable results for the |D| and g(perp)-values.

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Th. W. Kool, B. Bollegraaf. 2010-05-12. Calculation of the zero-field splitting D and g(perp)parameters in EPR for d3 spin systems in strong and moderate axial fields. https://arxiv.org/abs/1005.0159

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