AB initio MO LCAO UHF calculations of magnetic hyperfine interactions in π-radicals. Isotropic and anisotropic couplings of ·CH3, ·NH3+, ·C2H5 and ·N2H4+ |
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| Authors: | Jan Almlöf Anders Lund Karl-Åke Thuomas |
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| Institution: | Institute of Theoretical Physics, University of Stockholm, Sweden;Swedish Research Councils'' Laboratory and AB Atomenergi, Studsvik, Nyköping, Sweden |
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| Abstract: | A series of π-electron radicals have been investigated with ab initio methods, using the unrestricted Hartree-Fock approximation. The geometries have been partially optimized, and magnetic hyperfine coupling constants have been evaluated. For the dipolar hyperfine couplings, the results obtained are in fair agreement with experiment, whereas the isotropic coupling constants show greater deviations. These values are also shown to be sensitive to annihilation of the quartet contamination of the wavefunction. |
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