Garlic for spin=5/2

[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,

[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.

[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.