Formulae for a SO(3)-invariant expansion of the pair-molecular interac
tion-energy are derived. Two different cases, of exponential potential
and of inverse-power potential, are considered for molecules of arbit
rary shape. Methods for the determination of the generalized multipole
components for molecules are developed on the base of transformation
formulae for rotation and translation of a coordinate system. The impo
rtance of accounting the difference between the general expansion and
that of a conventional multipole type is illustrated on the base of si
mulation data for mesogen substance PCH-5.