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. | ||
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[pcs,pcs_tensor]=hfc2pcs(A,chi,isotope,nel) | [pcs,pcs_tensor]=hfc2pcs(A,chi,isotope,nel) | ||
| − | == | + | ==Parameters== |
A - hyperfine coupling tensor, Gauss | A - hyperfine coupling tensor, Gauss | ||
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==See also== | ==See also== | ||
| − | [[xyz2hfc.m]], [[xyz2dd.m]], [[kpcs.m]], [[lpcs.m]], [[hfc2pms.m]], [[pms2chi.m]], [[pcs2chi.m]] | + | [[xyz2hfc.m]], [[xyz2dd.m]], [[kpcs.m]], [[lpcs.m]], [[hfc2pms.m]], [[pms2chi.m]], [[pcs2chi.m]], [[centroid.m]], [[chi_eff.m]], [[csa2racs.m]], [[eqmag.m]], [[fieldscan_enlev.m]], [[fieldscan_magn.m]], [[g2chi.m]], [[geffect.m]], [[ipcs.m]], [[ippcs.m]], [[pcs_combi_fit.m]], [[ppcs.m]], [[probmax.m]], [[xyz2pms.m]], [[Built-in_experiments]], [[Hyperfine_shift_module]] |
| − | |||
''Version 2.2, authors: [[Ilya Kuprov]], [[Elizaveta Suturina]]'' | ''Version 2.2, authors: [[Ilya Kuprov]], [[Elizaveta Suturina]]'' | ||
Latest revision as of 19:37, 6 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)
Parameters
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, centroid.m, chi_eff.m, csa2racs.m, eqmag.m, fieldscan_enlev.m, fieldscan_magn.m, g2chi.m, geffect.m, ipcs.m, ippcs.m, pcs_combi_fit.m, ppcs.m, probmax.m, xyz2pms.m, Built-in_experiments, Hyperfine_shift_module
Version 2.2, authors: Ilya Kuprov, Elizaveta Suturina
