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EPR Simulation Programs

James Boswell (18th Century Biographer)

Simulate(params, destination_wave)

This external function simulates Powder EPR spectra using the QPOW simulation code by Belford, Maurice, and Nilges.

This function uses the parameters supplied to it by params, and returns the simulated spectrum in destination_wave.

From the original QPOW source code comments:

"QPOW generates a powder spectrum for a spin = 1/2 system with one hyperfine nucleus (one or two isotopes) and up to three superhyperfine nuclei. Hyperfine, quadrupole, and nuclear Zeeman interactions are calculated using matrix diagonalization. The superhyperfine splitting is treated as a perturbation on this. All hyperfine matrices and quadrupole tensors can be rotated independently from the coordinate system where the G matrix is diagonal. The three Euler angles are read in the order alpha, beta, gamma according to the convention of Rose. Spectra are integrated using two-dimensional 4-point gauss-point integration coupled with a 4-point interpolation of field positions and intensities. This program allows a choice between first and second derivative spectra. Both Gaussian and Lorenzian lineshapes are supported. The linewidth is allowed to vary with the MI value of the initial and final state of a transition."

Example output from Simulate():

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