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How to get Exchange interaction from variable temperature data

Posted: Thu Nov 12, 2020 7:11 am
by kamalu

Dear all,
I have one complex with three spin centers? I have collected variable-temperature data, is it possible to simulate together all the data, in order to determine the exchange interaction?

EPR data indicates that it is originating from the exchange-coupled state.

Thanking
Kamal


Re: How to get Exchange interaction from variable temperature data

Posted: Thu Nov 12, 2020 8:21 am
by Stefan Stoll

In order to fit multiple spectra at once, concatenate all the experimental spectra and then write a esfit to write a custom simulation function that simulates all spectra (also concatenated). See the user guide on esfit here.