The description of bimolecular potentials, forces and torques: theSand V function expansions

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Abstract
Any scalar function of the orientation of a pair of molecules, of arbitrary shape, can be expanded in terms of a complete orthogonal set of functions called S functions. Any vector function can similarly be expanded in terms of V functions. Although the functions are expressed in terms of Wigner rotation matrices, they can be evaluated efficiently enough for use in molecular dynamics calculations. In particular, trigonometrical function evaluations are not required. The force and torque on a molecule can be derived, as V function expansions, from a potential given in S function form, and the necessary formulae are listed.

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