Hello,
I am hoping to clarify a couple points about simulating Zeeman-perturbed NQR in SPINACH.
For simplicity, I can consider the 'pure_nqr.m' example. I am just referring to including a non-zero sys.magnet in the simulation, something on the order of 50 - 100 mT. And using more points in the powder average, e.g., 'rep_2ang_6400pts_sph'.
When I do this, I notice a couple things:
(i) the spectrum is generally dispersive, rather than totally absorptive.
(ii) there seems to be general disagreement in the anisotropic lineshape as compared to 'exact' simulations predicted in QUEST: https://www.sciencedirect.com/science/a ... 0586#f0010
Is this a perturbative treatment here in SPINACH?
Please let me know if any adjustments are needed when moving to non-zero field for these simulations. Thank you.
Zeeman-Perturbed NQR
Re: Zeeman-Perturbed NQR
Those are entirely different experiments. QUEST is incrementing the Larmor frequency (i.e. it's a field-swept experiment) and reporting transition moment (i.e. Fermi golden rule). Spinach does an actual laboratory frame time-domain pulse-acquire experiment from the thermal equilibrium state, which in that system is to a significant extent quadrupolar rather than Zeeman order. Both packages are correct, these are just very different things being simulated.