Difference between revisions of "Xyz2hfc.m"
(Created page with "{{DISPLAYTITLE:xyz2hfc.m}} Dipolar hyperfine couplings. ==Syntax== A=xyz2hfc(e_xyz,n_xyz,isotope) ==Description== Converts point electron and nuclear coordinates (Angs...") |
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{{DISPLAYTITLE:xyz2hfc.m}} | {{DISPLAYTITLE:xyz2hfc.m}} | ||
| − | + | Converts point electron and nuclear coordinates into a hyperfine interaction tensor. | |
==Syntax== | ==Syntax== | ||
| − | A=xyz2hfc( | + | A=xyz2hfc(mxyz,exyz,isotope,nel) |
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| − | |||
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==Arguments== | ==Arguments== | ||
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isotope - isotope specification, e.g. '13C' | isotope - isotope specification, e.g. '13C' | ||
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| + | nel - number of unpaired electrons | ||
==Outputs== | ==Outputs== | ||
| − | A - hyperfine coupling tensor, | + | A - hyperfine coupling tensor, Gauss |
==Notes== | ==Notes== | ||
| − | + | 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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| − | ''Version 2. | + | ''Version 2.2, authors: [[Ilya Kuprov]], [[Liza Suturina]]'' |
Revision as of 11:38, 21 August 2018
Converts point electron and nuclear coordinates into a hyperfine interaction tensor.
Contents
Syntax
A=xyz2hfc(mxyz,exyz,isotope,nel)
Arguments
e_xyz - Cartesian coordinates of the electron,
a three-element vector in Angstrom
n_xyz - Cartesian coordinates of the nucleus,
a three-element vector in Angstrom
isotope - isotope specification, e.g. '13C'
nel - number of unpaired electrons
Outputs
A - hyperfine coupling tensor, Gauss
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
Version 2.2, authors: Ilya Kuprov, Liza Suturina
