xyz2hfc.m

Dipolar hyperfine couplings.

Syntax

    A=xyz2hfc(e_xyz,n_xyz,isotope)

Description

Converts point electron and nuclear coordinates (Angstroms) into a hyperfine interaction tensor (Hz).

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'

Outputs

    A        - hyperfine coupling tensor, Hz

Notes

Free-particle magnetogyric ratios are used - manual scaling must be applied for electron g-tensors that are very different from the free electron value and for very large chemical shielding tensors.

See also

xyz2dd.m, xyz2pms.m, hfc2pcs.m, hfc2pms.m

Version 2.1, authors: Ilya Kuprov