A program for simulation of powder-type EPR spectra |
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| Authors: | G P Gochev N D Yordanov L M Antov |
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| Institution: | 1. Chemistry Department, Sofia University, 1126, Sofia, Bulgaria
2. Institute of Kinetics and Catalysis, Bulgarian Academy of Sciences, Sofia, Bulgaria
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| Abstract: | An algorithm of a computer program for simulation of powder type EPR spectra (S=1/2,I≠0) is described. For determination of the energy levels, the perturbation approach is used and corrections up to second order due to hyperfine, quadrupole, and nuclear Zeeman coupling are taken into account. No restrictions on the mutual orientations of the eigenvectors ofg, hyperfine, and quadrupole tensors are imposed. Simulated spectra for a model paramagnetic system (S=1/2,I=3/2) with axial symmetry and noncoinciding directions ofg ‖ andA ‖ are presented. |
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