hfc2pcs.m

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Converts hyperfine coupling tensors and susceptibility tensors into pseudocontact shifts (contact component is not included) using Equation 10 from http://dx.doi.org/10.1039/C4CP03106G.

Syntax

    [pcs,pcs_tensor]=hfc2pcs(A,chi,isotope,nel)

Arguments

           A    - hyperfine coupling tensor, Gauss

         chi    - magnetic susceptibility tensor, Angstrom^3

       isotope  - isotope i.e. '1H'

          nel   - number of unpaired electrons 

Outputs

         pcs    - isotropic pseudocontact shift, ppm

  pcs_tensor    - pseudocontact shift tensor, ppm

Examples

See the examples in examples/nmr_paramag directory.

Notes

Gauss units are used for hyperfine couplings because they do not depend on the electron g-tensor.

See also

xyz2hfc.m, xyz2dd.m, kpcs.m, lpcs.m, hfc2pms.m, pms2chi.m, pcs2chi.m


Version 2.2, authors: Ilya Kuprov, Elizaveta Suturina