Difference between revisions of "Hfc2pms.m"
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| − | {{DISPLAYTITLE:hfc2pms.m}} | + | {{DISPLAYTITLE:hfc2pms.m}} |
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Converts hyperfine coupling tensors and susceptibility tensors into paramagnetic shifts (contact + pseudocontact component) using Equation 10 from http://dx.doi.org/10.1039/C4CP03106G. | Converts hyperfine coupling tensors and susceptibility tensors into paramagnetic shifts (contact + pseudocontact component) using Equation 10 from http://dx.doi.org/10.1039/C4CP03106G. | ||
==Syntax== | ==Syntax== | ||
| − | [pms,pms_tensor]=hfc2pms(A,chi,isotope,nel) | + | [pms,pms_tensor]=hfc2pms(A,chi,isotope,nel) |
==Arguments== | ==Arguments== | ||
| − | 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== | ||
| − | pms - isotropic paramagnetic shift, ppm | + | pms - isotropic paramagnetic shift, ppm |
| − | + | ||
pms_tensor - paramagnetic shift tensor, ppm | pms_tensor - paramagnetic 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== | ||
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[[xyz2hfc.m]], [[xyz2dd.m]], [[kpcs.m]], [[lpcs.m]], [[hfc2pcs.m]], [[pms2chi.m]], [[pcs2chi.m]] | [[xyz2hfc.m]], [[xyz2dd.m]], [[kpcs.m]], [[lpcs.m]], [[hfc2pcs.m]], [[pms2chi.m]], [[pcs2chi.m]] | ||
''Version 2.2, authors: [[Ilya Kuprov]], [[Elizaveta Suturina]]'' | ''Version 2.2, authors: [[Ilya Kuprov]], [[Elizaveta Suturina]]'' | ||
Revision as of 15:48, 5 April 2026
Converts hyperfine coupling tensors and susceptibility tensors into paramagnetic shifts (contact + pseudocontact component) using Equation 10 from http://dx.doi.org/10.1039/C4CP03106G.
Contents
Syntax
[pms,pms_tensor]=hfc2pms(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
pms - isotropic paramagnetic shift, ppm pms_tensor - paramagnetic 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, hfc2pcs.m, pms2chi.m, pcs2chi.m
Version 2.2, authors: Ilya Kuprov, Elizaveta Suturina
