Why spin = 1, 2 species have no electron paramagnetic resonance signal under normal conditions: possible detection by electron paramagnetic resonance at frequency close to D value?
A universal EPR simulation program has been created by the author, which is based on the following spin Hamiltonian equation: [equation: see text] where D and E are the axial and rhombic zero-field splitting parameters, respectively. The program can be used for simulation of EPR spectra with half-integer electronic spin (S = n/2, n = 3, 5, 7, 9) systems. In this article, the integer spin (S = n/2, n = 2, 4) systems are also considered. The EPR simulation results show that when D > frequency, no EPR signal can be seen from EPR simulation; when D approximately frequency, whichever X/Q/W-band is used, the EPR signal can be seen on the basis of the simulated EPR results presented.
Wu
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Department of Chemistry, University of Wisconsin-Milwaukee 53201, USA.
D003196:Computer Graphics; D003198:Computer Simulation; D004578:Electron Spin Resonance Spectroscopy; D008956:Models, Chemical