Difference between revisions of "Xyz2pms.m"
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{{DISPLAYTITLE:xyz2pms.m}} __NOTOC__ | {{DISPLAYTITLE:xyz2pms.m}} __NOTOC__ | ||
| − | + | Computes the paramagnetic shielding tensor generated by a point magnetic susceptibility centre at the supplied coordinates. | |
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| − | Computes paramagnetic shielding tensor generated by a point magnetic susceptibility centre at the coordinates | ||
==Syntax== | ==Syntax== | ||
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==See also== | ==See also== | ||
| − | [[xyz2hfc.m]], [[hfc2pcs.m]], [[hfc2pms.m]], [[ppcs.m]] | + | [[xyz2hfc.m]], [[hfc2pcs.m]], [[hfc2pms.m]], [[ppcs.m]], [[chi_eff.m]], [[g2chi.m]], [[kpcs.m]], [[lpcs.m]], [[Hyperfine_shift_module]] |
''Version 2.1, authors: [[Ilya Kuprov]]'' | ''Version 2.1, authors: [[Ilya Kuprov]]'' | ||
Latest revision as of 19:43, 6 June 2026
Computes the paramagnetic shielding tensor generated by a point magnetic susceptibility centre at the supplied coordinates.
Syntax
pms_tensor=xyz2pms(nxyz,sxyz,chi)
Parameters
chi - magnetic susceptibility tensor in cubic Angstroms,
supplied as a 3x3 matrix, or as five unique components
ordered as [chi(1,1) chi(1,2) chi(1,3) chi(2,2) chi(2,3)].
nxyz - coordinates as [x y z] at which the paramagnetic
shielding tensor is to be evaluated, in Angstroms.
sxyz - susceptibility centre coordinates as [x y z], in
Angstroms.
Outputs
pms_tensor - predicted paramagnetic shielding tensor, ppm
Notes
The full susceptibility tensor must be supplied, not just the anisotropic part.
The Zeeman Hamiltonian in Spinach has the magnetic field on the left, hence the operand order in D*chi.
See also
xyz2hfc.m, hfc2pcs.m, hfc2pms.m, ppcs.m, chi_eff.m, g2chi.m, kpcs.m, lpcs.m, Hyperfine_shift_module
Version 2.1, authors: Ilya Kuprov
