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}} __NOTOC__ |
| − | + | Converts point electron and nuclear coordinates into a hyperfine interaction tensor. | |
==Syntax== | ==Syntax== | ||
| − | A=xyz2hfc( | + | A=xyz2hfc(exyz,nxyz,isotope) |
| − | == | + | ==Parameters== |
| − | |||
| − | + | exyz - Cartesian coordinates of the electron, | |
| − | + | a 1x3 row vector in Angstrom | |
| − | |||
| − | a | ||
| − | + | nxyz - Cartesian coordinates of the nucleus, | |
| − | a | + | a 1x3 row vector in Angstrom |
isotope - isotope specification, e.g. '13C' | isotope - isotope specification, e.g. '13C' | ||
| Line 21: | Line 18: | ||
==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. | |
| + | |||
| + | The tensor returned is the one that enters the spin Hamiltonian as S*A*I; it does not scale with the number of unpaired electrons because the electron spin operator already carries that magnitude. | ||
==See also== | ==See also== | ||
| − | [[xyz2dd.m]], [[xyz2pms.m]], [[hfc2pcs.m]], [[hfc2pms.m]] | + | [[xyz2dd.m]], [[xyz2pms.m]], [[hfc2pcs.m]], [[hfc2pms.m]], [[pms2chi.m]], [[pcs2chi.m]], [[autoexec.m]], [[bos_product_table.m]], [[fft_freq_axis.m]], [[fwhm2rlx.m]], [[icm2hz.m]], [[ifft_time_axis.m]], [[intrep.m]], [[istraceless.m]], [[kq2lin.m]], [[kronm.m]], [[lcurve.m]], [[lin2kq.m]], [[min_int_type.m]], [[prune_subgraphs.m]], [[redfield_integral_async.m]], [[redfield_integral_serial.m]], [[repcols.m]], [[reprows.m]], [[serpentine.m]], [[st_product_table.m]], [[tikhol1n.m]], [[unihash.m]], [[which_subst.m]], [[Kernel_utilities]] |
| − | |||
| − | ''Version 2. | + | ''Version 2.2, authors: [[Ilya Kuprov]], [[Elizaveta Suturina]]'' |
Latest revision as of 08:47, 30 August 2026
Converts point electron and nuclear coordinates into a hyperfine interaction tensor.
Syntax
A=xyz2hfc(exyz,nxyz,isotope)
Parameters
exyz - Cartesian coordinates of the electron,
a 1x3 row vector in Angstrom
nxyz - Cartesian coordinates of the nucleus,
a 1x3 row vector in Angstrom
isotope - isotope specification, e.g. '13C'
Outputs
A - hyperfine coupling tensor, Gauss
Notes
Gauss units are used for hyperfine couplings because they do not depend on the electron g-tensor.
The tensor returned is the one that enters the spin Hamiltonian as S*A*I; it does not scale with the number of unpaired electrons because the electron spin operator already carries that magnitude.
See also
xyz2dd.m, xyz2pms.m, hfc2pcs.m, hfc2pms.m, pms2chi.m, pcs2chi.m, autoexec.m, bos_product_table.m, fft_freq_axis.m, fwhm2rlx.m, icm2hz.m, ifft_time_axis.m, intrep.m, istraceless.m, kq2lin.m, kronm.m, lcurve.m, lin2kq.m, min_int_type.m, prune_subgraphs.m, redfield_integral_async.m, redfield_integral_serial.m, repcols.m, reprows.m, serpentine.m, st_product_table.m, tikhol1n.m, unihash.m, which_subst.m, Kernel_utilities
Version 2.2, authors: Ilya Kuprov, Elizaveta Suturina
