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Estimates of magnetic resonance parameters in semi-empirical quantum chemistry

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The possibility to reliably estimate the magnetic resonance parameters (MRP) can significantly increase the information content of experimentally recorded spectra. Here we consider in detail semi-empirical estimates of the ESR spectra parameters: isotropic hyperfine coupling constants, anisotropic hyperfine coupling tensors and g-tensors. The results show that the semi-empirical procedures give estimates of MRP comparable in quality with those of complicated ab initio and DFT schemes. It was underlined that a special attention should be given to geometric parameters of free radicals. The automatic procedure to determine molecular geometries of free radicals on the ground of their spectral characteristics was discussed.

10.1163/156856704322798098
/content/journals/10.1163/156856704322798098
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/content/journals/10.1163/156856704322798098
2017-11-18

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