EVALUATION OF THE ROTATION MATRICES IN THE BASIS OF REAL SPHERICAL-HARMONICS

Rotation matrices (or Wigner D functions) are the matrix representatio ns of the rotation operators in the basis of spherical harmonics. They are the key entities in the generation of symmetry-adapted functions by means of projection operators. Although their expression in terms o f ordinary (complex) spherical harmonics and Euler rotation angles is well known, an alternative representation using real spherical harmoni cs is desirable. The aim of this contribution is to obtain a general a lgorithm to compute the representation matrix of any point-group symme try operation in the basis of the real spherical harmonics, paying att ention to the use of recurrence relationships that allow the treatment of functions with high angular momenta. (C) 1997 Elsevier Science B.V .