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Line broadening from J(ee,dvec,etc.)
Posted: Mon Sep 26, 2016 9:22 pm
by jmonroe
Please Help!
I'm trying to simulate some weakly interacting Cu2+ cw-EPR spectra using pepper, but it doesn't seem like J or ee changes the lineshape/width at all, yet as far as I know it should. What am I doing wrong?
using something like this
Sys.g=[2.19,2.1,2.04]
Sys.J=100 (then varied)
or with ee
Sys.ee=[100 100 100]
[x,y]=pepper(Exp,Sys)
Jeff
Re: Line broadening from J(ee,dvec,etc.)
Posted: Tue Sep 27, 2016 9:11 am
by joscha_nehrkorn
How many spins you have in your system?
It looks like there is only one. Both with Sys.ee and Sys.J you define exchange interaction between different spins in your system. Therefore you need at least two spins before you can define an interaction between them.
Re: Line broadening from J(ee,dvec,etc.)
Posted: Wed Sep 28, 2016 5:45 am
by jmonroe
Joscha,
Thank you for your quick reply. I'm sorry for the lack of details, I'm kind of new to this.
1.) I have tried with both one and two spins, however I have set their g values equal to eachother because as far as I know they should be identical. Also, I'm simulating powder spectra with rhombic g.(g1,g2,g3)
Here is what I'm working with now:
Sys25 =
g: [2x3 double]
lw: [0 1.4861]
HStrain: [104.5349 35.0025 0.0991]
gStrain: [2x3 double]
J: 0
eeD: [0 0 0]
S: [0.5000 0.5000]
I have tried the same thing with gStrain and HStrain =0, the idea above was to see if changing J affected the outcome. After about 5MHz J does not change the spectrum.
So, is the issue that I have two identical spins?
Jeff
p.s. your name (Joscha) sounds familiar, where you at the GRC at Mount Holyoke?
Re: Line broadening from J(ee,dvec,etc.)
Posted: Wed Sep 28, 2016 12:57 pm
by sg_epr
For two spins g should be of the format [g1 g2 g3; G1 G2 G3]. Also, I am not sure if lw can be used along with H/D strain.
Re: Line broadening from J(ee,dvec,etc.)
Posted: Tue Oct 04, 2016 11:13 am
by joscha_nehrkorn
Hi Jeff,
sorry for keeping silent for so long. Yes, I was at the Gordon conference!
To your problem: code-wise you did everything correct, which sounds good but mean that you have to think about the physics.
It is not the problem that your spins are identical. You might play around with the number of spins. However, there you reach soon a point where patience is required.