xyz2pms.m

Computes the paramagnetic shielding tensor generated by a point magnetic susceptibility centre at the supplied coordinates.

Syntax

    pms_tensor=xyz2pms(nxyz,sxyz,chi)

Parameters

    chi     - magnetic susceptibility tensor in cubic Angstroms,
              supplied as a 3x3 matrix, or as five unique components
              ordered as [chi(1,1) chi(1,2) chi(1,3) chi(2,2) chi(2,3)].

    nxyz    - coordinates as [x y z] at which the paramagnetic
              shielding tensor is to be evaluated, in Angstroms.

    sxyz    - susceptibility centre coordinates as [x y z], in 
              Angstroms.

Outputs

    pms_tensor - predicted paramagnetic shielding tensor, ppm

Notes

The full susceptibility tensor must be supplied, not just the anisotropic part.

The Zeeman Hamiltonian in Spinach has the magnetic field on the left, hence the operand order in D*chi.

See also

xyz2hfc.m, hfc2pcs.m, hfc2pms.m, ppcs.m, chi_eff.m, g2chi.m, kpcs.m, lpcs.m, Hyperfine_shift_module

Version 2.1, authors: Ilya Kuprov