StollLab / EasySpin

MATLAB toolbox for Electron Paramagnetic Resonance (EPR) spectroscopy
http://easyspin.org
MIT License
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garlic: implement support for systems with two coupled spins #264

Open stestoll opened 1 year ago

stestoll commented 1 year ago

This is an occasionally requested feature. garlic currently does not support spin systems with more than one electron spin. If all lines have identical widths, then one can use pepper with isotropic g and A tensors. However, in the fast-motion regime, when linewidths depend on the transition (e.g. A + B mI + C mI^2), then garlic is needed.

Here are some relevant references (there are many others as well - see references cited in these papers):

  1. Eaton et al, Metal-nitroxyl interactions VI. Analysis of EPR spectra of spin-labeled copper complexes, J. Magn. Reson. 1978, 32, 251 (link)
  2. Sawant et al, Metal-nitroxyl interactions. 24. Electron spin delocalization in vanadyl and copper(II) bis(.beta.-diketonates), Inorg. Chem. 1982, 21, 1093 (link)
  3. Eaton et al, Resolved Electron-Electron Spin-Spin Splittings in EPR Spectra, in: Berliner (ed), Spin Labeling. Biol. Magn. Reson. 1989, 8, 339 (link)
  4. Eaton et al, Continuous wave electron paramagnetic resonance of nitroxide biradicals in fluid solution, Concepts Magn. Reson. A 2019, 47, e21426 (link)

Some thoughts:

akboudalis commented 1 year ago

Maybe the treatment here can be useful: https://www.tandfonline.com/doi/abs/10.1080/0026897021000054808