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https://doi.org/10.1016/0022-2364(76)90306-1
Copy DOIJournal: Journal of Magnetic Resonance (1969) | Publication Date: May 1, 1976 |
Citations: 12 |
A method has been developed to analyze EPR spectra for the case when the quadrupole coupling and the hyperfine coupling are of comparable magnitudes but much smaller than the electronic Zeeman term. A computer program which calculates the EPR spectrum for a finite Gaussian or Lorentzian linewidth has been written. The program is particularly suitable for cases with several interacting nuclei. The method has been applied to confirm the experimentally observed planar structure of ·CHCl 2. Ab initio UHF calculations have further confirmed this structure. Geometry optimization of · CH 2Cl has shown that the radical can be assumed planar at least on the ESR time scale.
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