Problem with simulation of coupled pair spectra

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binet
Newbie
Posts: 7
Joined: Tue Oct 20, 2015 7:12 am

Problem with simulation of coupled pair spectra

Post by binet »

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
Attachments
dimere.m
Script for simulation
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Results of the simulation with or without isotropic coupling
Results of the simulation with or without isotropic coupling
spectra.jpg (20.96 KiB) Viewed 2400 times
Stefan Stoll
EasySpin Creator
Posts: 1041
Joined: Mon Jul 21, 2014 10:11 pm
Location: University of Washington

Re: Problem with simulation of coupled pair spectra

Post by Stefan Stoll »

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.
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