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how to find the origination of a certain resonance

Posted: Thu Jun 02, 2016 6:18 pm
by chemshd
Dears,
I have a question concerning the easyspin.
Let's say I have made a simulation of cw epr in powder, and found a peak somewhere (which is not acoalescence point of a looping transition), but not clear about the information of this peak, including the direction of the field, the two involved energy levels.
I am sure it is related to neither x, y nor z direction.
Could it be possible to identify the origination of this transition from easyspin? and how?

Re: how to find the origination of a certain resonance

Posted: Mon Jun 06, 2016 5:42 pm
by Stefan Stoll
You can use Opt.Output = 'separate' to get each transition returned separately, and then also ask to have 3 outputs returned by pepper, where the 3rd output gives a list of the simulated transitions. That should help you in identifying the transitions associated with the spectral feature you are interested in.