Abstract
| Original language | English |
|---|---|
| Pages (from-to) | 201 - 210 |
| Number of pages | 10 |
| Journal | Acta crystallographica Section A: Crystal Physics, Diffraction, Theoretical and General Crystallography |
| Volume | 37 |
| Issue number | 2 |
| DOIs | |
| Publication status | Published - 1981 |
| MoE publication type | Not Eligible |
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Symmetrized multipole analysis of orientational distributions. / Kara, Mikko; Kurki-Suonio, Kaarle.
In: Acta crystallographica Section A: Crystal Physics, Diffraction, Theoretical and General Crystallography, Vol. 37, No. 2, 1981, p. 201 - 210.Research output: Contribution to journal › Article › Scientific › peer-review
TY - JOUR
T1 - Symmetrized multipole analysis of orientational distributions
AU - Kara, Mikko
AU - Kurki-Suonio, Kaarle
PY - 1981
Y1 - 1981
N2 - 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.
AB - 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.
U2 - 10.1107/S0567739481000491
DO - 10.1107/S0567739481000491
M3 - Article
VL - 37
SP - 201
EP - 210
JO - Acta Crystallographica Section A: Foundations and Advances
JF - Acta Crystallographica Section A: Foundations and Advances
SN - 2053-2733
IS - 2
ER -