Computer calculation of the Van Vleck second moment for materials with internal rotation of spin groups
This paper describes m2rc3, a program that calculates Van Vleck second moments for solids with internal rotation of molecules, ions or their structural parts. Only rotations about C-3 axes of symmetry are allowed, but up to 15 axes of rotation per crystallographic unit cell are permitted. The program is very useful in interpreting NMR measurements in solids.
van vleck second moment internal rotation nmr computer simulation