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)

Arguments

   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, xyz2pcs.m, hfc2pcs.m, hfc2pms.m

Version 2.2, authors: Ilya Kuprov