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Garlic for spin=5/2
Posted: Tue May 15, 2018 9:28 am
by Tunneller
Sorry if this is a newbie question. I'm tasked with determining if there will be a measurable difference of cw EPR spectra of Fe(III) vs Mn(II) dissolved in water. They are both [Ar]4s0 3d5. I had assumed garlic was for me, but now I note that S = 5/2, so apparently not that code. Which should I use? I fear that I will be requested to input multiple hyperfine constants that I don't know.
Actually, related question on the g-value. Does EasySpin compute that for me or do I need to look elsewhere?
Regards,
Re: Garlic for spin=5/2
Posted: Wed May 16, 2018 11:05 am
by Stefan Stoll
garlic is not able to handle spins larger than 1/2, use pepper instead with isotropic g and A values.
EasySpin doesn't calculate g values, it only calculates the spectrum given a g value. You can obtain the g value by fitting the simulation to your experiment. To get starting values, (a) search the literature, or (b) perform a quantum chemical calculation.
Re: Garlic for spin=5/2
Posted: Thu May 17, 2018 11:58 am
by Tunneller
Aha. Yes, well this is where I'm caught in a catch-22. I'm trying to persuade my boss that we should rent a high-resolution device so that we could see a clear difference between aqueous Fe(III) and Mn(II). He wants me to prove first that there will be a visible difference and then will agree to slap down the money.
Quantum mechanical calculations for me then... [sigh]. Appreciate the help, regards, T.