Difference between revisions of "Hfc2pcs.m"
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{{DISPLAYTITLE:hfc2pcs.m}} __NOTOC__ | {{DISPLAYTITLE:hfc2pcs.m}} __NOTOC__ | ||
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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. | ||
==Syntax== | ==Syntax== | ||
| − | [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 |
chi - magnetic susceptibility tensor, Angstrom^3 | chi - magnetic susceptibility tensor, Angstrom^3 | ||
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isotope - isotope i.e. '1H' | isotope - isotope i.e. '1H' | ||
| − | nel - number of unpaired electrons | + | nel - number of unpaired electrons |
==Outputs== | ==Outputs== | ||
| − | pcs - isotropic pseudocontact shift, ppm | + | pcs - isotropic pseudocontact shift, ppm |
| − | + | ||
pcs_tensor - pseudocontact shift tensor, ppm | pcs_tensor - pseudocontact shift tensor, ppm | ||
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==Examples== | ==Examples== | ||
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See the examples in examples/nmr_paramag directory. | See the examples in examples/nmr_paramag directory. | ||
==Notes== | ==Notes== | ||
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Gauss units are used for hyperfine couplings because they do not depend on the electron g-tensor. | Gauss units are used for hyperfine couplings because they do not depend on the electron g-tensor. | ||
==See also== | ==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]] | |
| − | [[xyz2hfc.m]], [[xyz2dd.m]], [[kpcs.m]], [[lpcs.m]], [[hfc2pms.m]], [[pms2chi.m]], [[pcs2chi.m]] | ||
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''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
