Difference between revisions of "Hfc2pms.m"
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[pms,pms_tensor]=hfc2pms(A,chi,isotope,nel) | [pms,pms_tensor]=hfc2pms(A,chi,isotope,nel) | ||
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A - hyperfine coupling tensor, Gauss | A - hyperfine coupling tensor, Gauss | ||
Revision as of 18:49, 5 June 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.
Syntax
[pms,pms_tensor]=hfc2pms(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
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
