Search found 5 matches

by Maria
Tue Jul 24, 2018 11:22 am
Forum: General forum
Topic: Shifted peaks in EDNMR spectra ?
Replies: 8
Views: 3379

Re: Shifted peaks in EDNMR spectra ?

But, this isn't calculated by easyspin already?

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Untitled.png (18.24 KiB) Viewed 3316 times
I corrected a bit the intensities.. for the peak positions I can't do anything..
by Maria
Tue Jul 24, 2018 3:41 am
Forum: General forum
Topic: Shifted peaks in EDNMR spectra ?
Replies: 8
Views: 3379

Re: Shifted peaks in EDNMR spectra ?

what does this mean? I don't understand..
by Maria
Sat Jul 21, 2018 8:33 am
Forum: General forum
Topic: Shifted peaks in EDNMR spectra ?
Replies: 8
Views: 3379

Re: Shifted peaks in EDNMR spectra ?

sim2.png This is with ExciteWidth=1 and nKnots=[180 6], but it is still the same.. There is a small term missing from the hamiltonian i am using. For example, for the smaller hyperfine. The experimental peaks are 162MHz and 256 MHz. It should be: 2A-ω=162 and 3A-ω=256 and 256-162=A ω~21MHz The A ca...
by Maria
Tue Jul 17, 2018 3:03 pm
Forum: General forum
Topic: Shifted peaks in EDNMR spectra ?
Replies: 8
Views: 3379

Re: Shifted peaks in EDNMR spectra ?

sim.png The problem is these shifts from the experimental that are marked with red. Sys.S = 3; Sys.g = 1.99; Sys.D = -3e4*[0.281 0.0461]; Sys.aF = [20 -40]; Sys.Nucs='55Mn'; Opt.nKnots=[20 3]; Opt.Method = 'matrix'; Opt.Threshold=1e-4; Par=struct('ExciteWidth',100,'nPoints',1024,'Harmonic',0,'Tempe...
by Maria
Mon Jul 16, 2018 4:00 am
Forum: General forum
Topic: Shifted peaks in EDNMR spectra ?
Replies: 8
Views: 3379

Shifted peaks in EDNMR spectra ?

Hi!

I am trying to simulate EDNMR spectra of 55Mn that interact with S=3 and D~-0.3 cm^-1. There are shifts between the simulated and the experimental spectra about 4-7 MHz. I have tried to decrease the Excitation window, add quadrapole, rotate the AFrame.. Nothing worked.. What else could I try?