A rigorous treatment of the constraints imposed by site and body symmetry on the orientational distribution of librating molecules is presented in terms of multipole expansions. Radial densities of the site-symmetric dynamic multipole expansion are linear combinations of the radial densities of the body-symmetric static multipole expansion of the same multipole order. The transformation from static to dynamic radial densities is transmitted by libration matrices, which can be included as parameters in a structure factor model. The matrix elements are connected to the rotational dynamics of the molecule. They are expansion coefficients of the orientational distribution in a basis obtained by site and body symmetrization of the real Wigner functions. Both symmetrizations are reduced to selecting terms from a general basis according to simple index rules. Independence of the kind of density function and Fourier invariance make the formalism useful in combined neutron and X-ray diffraction studies.
|Pages (from-to)||201 - 210|
|Number of pages||10|
|Journal||Acta crystallographica Section A: Crystal Physics, Diffraction, Theoretical and General Crystallography|
|Publication status||Published - 1981|
|MoE publication type||Not Eligible|
Kara, M., & Kurki-Suonio, K. (1981). Symmetrized multipole analysis of orientational distributions. Acta crystallographica Section A: Crystal Physics, Diffraction, Theoretical and General Crystallography, 37(2), 201 - 210. https://doi.org/10.1107/S0567739481000491