Author Topic: noob question about CuSO4 pentahydrate  (Read 58 times)


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noob question about CuSO4 pentahydrate
« on: May 22, 2018, 03:19:53 AM »

We are developing a low field EPR system as part of a larger project and we are starting with a sample that is CuSO4+5H2O in
polycrystalline form. We have spinach up and running and tried substituting 63Cu for Nitrogen in the powder ESEEM example, also
changing the pulse to a single 90.

Really a zeroth order hack because we are not chemists and lack the necessary expertise to set up that molecule in the spinach
GUI. We found the atom coordinates at one site and managed to get those into the interface but are completely at sea with regards to
setting up the required interactions.

Also, we don't understand the shorthand in the ESEEM powder example anyway. No molecule is setup but some interactions are specified
so our substitution of 63 Cu is done in a kind of informational vacuum. Do we even need to set up the rest of the molecule? Maybe not.

We want to know what to expect when we hit this CuSO4 system with shaped pulses so we can do a good a priori job of setting up the signal
handling and post-processing. Also to know when things are more or less working.

Can you please help us with CuSO4 setup?