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The estimation of two-phase seminvariants of first rank is carried out for all space groups. Representations theory Giacovazzo (1977). Acta Cryst. A33, 933- 944 is suitably combined with the joint probability distribution method. Formulae are obtained which exploit the knowledge of the...
In electron microscope studies of crystal defects, high- resolution detail is known to exist in the weak beams. The most popular calculational tools for predicting and interpreting this detail are systems of ordinary differential equations based on the column approximation. We argue from...
The Karle & Hauptman and Goedkoop matrices are regarded as metric tensors in Hilbert space. This enables an E value to be expressed in terms of a finite number of other E's. It is shown that the knowledge of a finite number of E's is theoretically sufficient to determine all the atomic...
With the space-filling elongated dodecahedron or its truncated form as a coordination polyhedron for larger atoms, structures like BaAl4, CeMg2Si2, BaHg11 and ThMn12 can be accurately described.
It is shown that for any type of motion of atomic nuclei the following hold in the Born-Oppenheimer approximation of the wave functions: (1) the structure factors for the Bragg intensities are given by the Fourier transform of the average density in the unit cell, (2) for the Bragg intensities,...
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