Difference between revisions of "Xyz2hfc.m"
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Converts point electron and nuclear coordinates into a hyperfine interaction tensor. | Converts point electron and nuclear coordinates into a hyperfine interaction tensor. | ||
==Syntax== | ==Syntax== | ||
| − | + | A=xyz2hfc(exyz,nxyz,isotope,nel) | |
==Arguments== | ==Arguments== | ||
| − | + | exyz - Cartesian coordinates of the electron, | |
a three-element vector in Angstrom | a three-element vector in Angstrom | ||
| − | + | ||
| − | + | nxyz - Cartesian coordinates of the nucleus, | |
a three-element vector in Angstrom | a three-element vector in Angstrom | ||
| − | + | ||
| − | isotope - | + | isotope - isitope specification, e.g. '13C' |
| − | + | ||
nel - number of unpaired electrons | nel - number of unpaired electrons | ||
==Outputs== | ==Outputs== | ||
| − | + | A - hyperfine coupling tensor, Gauss | |
| + | |||
| + | Note: Gauss units are used for hyperfine couplings because | ||
| + | they do not depend on the electron g-tensor. | ||
| + | |||
| + | ilya.kuprov@weizmann.ac.il | ||
| + | e.suturina@soton.ac.uk | ||
==Notes== | ==Notes== | ||
| + | |||
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== | ||
| + | |||
[[xyz2dd.m]], [[xyz2pms.m]], [[hfc2pcs.m]], [[hfc2pms.m]], [[pms2chi.m]], [[pcs2chi.m]] | [[xyz2dd.m]], [[xyz2pms.m]], [[hfc2pcs.m]], [[hfc2pms.m]], [[pms2chi.m]], [[pcs2chi.m]] | ||
''Version 2.2, authors: [[Ilya Kuprov]], [[Elizaveta Suturina]]'' | ''Version 2.2, authors: [[Ilya Kuprov]], [[Elizaveta Suturina]]'' | ||
Revision as of 15:05, 5 April 2026
Converts point electron and nuclear coordinates into a hyperfine interaction tensor.
Syntax
A=xyz2hfc(exyz,nxyz,isotope,nel)
Arguments
exyz - Cartesian coordinates of the electron,
a three-element vector in Angstrom
nxyz - Cartesian coordinates of the nucleus,
a three-element vector in Angstrom
isotope - isitope specification, e.g. '13C'
nel - number of unpaired electrons
Outputs
A - hyperfine coupling tensor, Gauss
Note: Gauss units are used for hyperfine couplings because
they do not depend on the electron g-tensor.
ilya.kuprov@weizmann.ac.il e.suturina@soton.ac.uk
Notes
Gauss units are used for hyperfine couplings because they do not depend on the electron g-tensor.
See also
xyz2dd.m, xyz2pms.m, hfc2pcs.m, hfc2pms.m, pms2chi.m, pcs2chi.m
Version 2.2, authors: Ilya Kuprov, Elizaveta Suturina
