COMPUTER-SIMULATION OF EPR AND ST-EPR SPECTRA OF NITROXIDE SPIN LABELS IN THE RIGID-LATTICE LIMIT

The rapid computer simulation of 9.5- and 35-GHz EPR and saturation transfer EPR spectra obtained employing finite Zeeman modulation amplitudes and microwave field intensities is discussed. The methodology outlined is relevant not only to the determination of magnetic tensors (e.g., electron Zeeman and electron-nuclear hyperfine) but also to the determination of molecular relaxation rates. Such data are in turn useful in the analysis of spectra from nitroxide spin labels undergoing rotational diffusion. The computer algorithms developed here are also relevant to the analysis of spectra of certain classes of oriented systems and certain classes of systems undergoing anisotropic rotational diffusion. © 1979.