Sökning: "restricted-unrestricted appoach"

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1. 1. Magnetic Resonance Parameters of Radicals Studied by Density Functional Theory Methods

   Författare :Lyudmyla Telyatnyk; KTH; []
   Nyckelord :electronic g-tensor; hyperfine coupling constant; nuclear shielding tensor; spin restricted DFT; restricted-unrestricted appoach;

   Sammanfattning : The recent state of art in the magnetic resonance area putsforward the electron paramagnetic resonance, EPR, and nuclearmagnetic resonance, NMR, experiments on prominent positions forinvestigations of molecular and electronic structure. A mostdifficult aspect of such experiments is usually the properinterpretation of data obtained from high-resolution spectra,that, however, at the same time opens a great challenge forpure theoretical methods to interpret the spectral features. LÄS MER