Difference between revisions of "Hfc2pcs.m"
(Created page with "Converts hyperfine coupling tensors and susceptibility tensors into pseudocontact shifts (contact + pseudocontact component) using Equa- tion 10 from http://dx.doi.org/10.1039...") |
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| − | Converts hyperfine coupling tensors and susceptibility tensors into | + | {{DISPLAYTITLE:hfc2pcs.m}} |
| − | pseudocontact shifts (contact | + | 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) | |
| − | + | ==Arguments== | |
| + | A - hyperfine coupling tensor, Gauss | ||
| + | |||
chi - magnetic susceptibility tensor, Angstrom^3 | chi - magnetic susceptibility tensor, Angstrom^3 | ||
| + | |||
| + | isotope - isotope i.e. '1H' | ||
| + | |||
| + | nel - number of unpaired electrons | ||
| − | Outputs | + | ==Outputs== |
| − | pcs - pseudocontact shift, ppm | + | 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]] | ||
| + | |||
| + | |||
| + | ''Version 2.2, authors: [[Ilya Kuprov]], [[Elizaveta Suturina]]'' | ||
Revision as of 11:57, 21 August 2018
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.
Contents
Syntax
[pcs,pcs_tensor]=hfc2pcs(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
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
Version 2.2, authors: Ilya Kuprov, Elizaveta Suturina
