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Method and program for magnetic susceptibility calculation of a system of clusters composed of exchange-interacting paramagnetic species including the anisotropy of g-factor and zero-field splittings

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Abstract

The calculation model is based on the approximation of linear response to magnetic and molecular fields, and on susceptibility calculations using the perturbation theory. The program calculates the magnetic susceptibility tensors of the clusters composed of species with spins 1/2, and 1 whose number is limited by computer capabilities. The optimization procedure permits determination of Heisenberg exchange interaction parameters, as well as of optional parameters, from the analysis of the temperature dependence of magnetic susceptibility. Examples are considered to illustrate the effect of the onisotropy of zero-field splitting and g-tensors.

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Authors
  1. S. A. Malinovskaya
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  2. P. V. Schastnev
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Additional information

International Tomography Center, Siberian Branch, Russian Academy of Sciences. Institute of Chemical Kinetics and Combustion, Siberian Branch, Russian Academy of Sciences. Translated fromZhurnal Strukturnoi Khimii, Vol. 34, No. 3, pp. 66–69, May–June 1993.

Translated by L. Smolina

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Malinovskaya, S.A., Schastnev, P.V. Method and program for magnetic susceptibility calculation of a system of clusters composed of exchange-interacting paramagnetic species including the anisotropy of g-factor and zero-field splittings. J Struct Chem 34, 394–397 (1993). https://doi.org/10.1007/BF00749709

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  • DOI: https://doi.org/10.1007/BF00749709

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