Zfs sampling.m

Gadolinium ZFS probability distribution function for DOTA-type ligand complexes in cryogenic water-methanol glasses. This function returns Gauss-Legendre quadrature sampling points and weights for the ZFS parameter distribution described in http://dx.doi.org/10.1007/BF03166762 (see Figure 5). This function is necessary in the simulation of solid state EPR experiments involving gadolinium ions because there is always a distribution of zero-field splitting parameters that must be integrated over.

Syntax

    [D,E,W]=zfs_sampling(npoints_d,npoints_e,tol)

Arguments

     npoints_d - number of Gauss-Legendre quadrature
                 points in D

     npoints_e - number of Gauss-Legendre quadrature 
                 points in E

     tol       - tolerance for integration weights 
                 below which grid points are dropped

Outputs

     D - a vector of D values at each integration
         grid point

     E - a vector of E values at each integration
         grid point

     W - a vector of weights for each integration
         grid point

Notes

The function also creates a figure with the distributions it has used for D and E parameters.

See also

Integration grids, Appendix I: powder grids

Version 2.6, authors: Ilya Kuprov, Nurit Manukovsky