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Manganese spectrum in a powdered sample

Posted: Mon Jul 22, 2024 11:36 pm
by anatolewilson

I am trying to simulate a spectrum of Mn(II) in a powdered sample. Mn (II) has 30 transitions (5 sextets) and only the main sextet (Ms 1/2 <-> -1/2) is orientation-independent and therefore has narrow lines. The other 4 sextets have wide lines and therefore small intensities. However, these 4 sextets have the same linewidth as the main sextet in the simulated spectrum. Is it possible to increase the linewidths of these 4 sextets so that the simulated spectrum becomes more similar to the experimental spectrum?
Thanks in advance for your help.


Re: Manganese spectrum in a powdered sample

Posted: Tue Jul 23, 2024 10:16 pm
by Stefan Stoll

Including D strain (distribution of D values) with Sys.DStrain will broaden these non-central transitions. See here.