I am trying to simulate the powder spectrum of two coupled electrons with a dipolar interaction and either with or without an isotropic interaction (J).
I get exactly the same spectra whether J=0 or J≠0.
Thank you for your help.
Laurent
Problem with simulation of coupled pair spectra
Problem with simulation of coupled pair spectra
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- dimere.m
- Script for simulation
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- Results of the simulation with or without isotropic coupling
- spectra.jpg (20.96 KiB) Viewed 5995 times
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- EasySpin Creator
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Re: Problem with simulation of coupled pair spectra
This is a consequence of the fact that the two spins have identical g values, g1 = g2. As soon as you make them non-identical, the isotropic exchange coupling J will have an effect. In general, the regime |g1-g2|<|J| is less intuitive than the regime |g1-g2|>|J|, in which case you get the expected doublet of doublets.