xyz2hfc.m

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