xyz2dd.m

Converts coordinate specification of the dipolar interaction into the dipolar interaction constant, three Euler angles, and the dipolar interaction matrix.

Syntax

    [d,alp,bet,gam,m]=xyz2dd(r1,r2,isotope1,isotope2)

Parameters

   r1,2       - 3-element vectors of spin coordinates
                in Angstroms 

   isotope1,2 - isotope specification strings, e.g.
                '13C'.

Outputs

     d     - dipolar coupling constant, rad/s

   alp     - alpha Euler angle, radians

   bet     - beta Euler angle, radians

   gam     - gamma Euler angle, radians

     m     - dipolar interaction tensor, rad/s

Notes

1. Euler angles are not uniquely defined for the orientation of axial interactions (gamma angle can be anything).

2. Free-particle magnetogyric ratios are used, use xyz2hfc.m if you have electrons in the system.

See also

xyz2hfc.m, xyz2pms.m, hfc2pcs.m, hfc2pms.m, anas2mat.m, ang2cgsppm.m, axrh2mat.m, castep2nqi.m, cgsppm2ang.m, conmat.m, dictum.m, dihedral.m, eeqq2nqi.m, frac2cart.m, g2freq.m, gauss2mhz.m, ham2nqi.m, hartree2joule.m, hz2icm.m, hz2ppm.m, ias2mat.m, mat2axrh.m, mat2ias.m, mhz2gauss.m, mt2hz.m, offsetof.m, ppm2hz.m, spsk2mat.m, tsm2param.m, zfs2mat.m, Kernel_utilities

Version 2.2, authors: Ilya Kuprov