Difference between revisions of "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. | 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. | ||
Revision as of 18:28, 5 June 2026
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
