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The usual analysis of thermal-motion parameters, derived from X-ray diffraction data, in terms of rigid-body motions can be extended to include the effect of certain specified internal molecular motions.
A dynamical theory of Kikuchi patterns from thick crystals is developed, which takes into account the absorption of both the elastically and inelastically scattered electrons. The wave function describing the state of an inelastically scattered electron due to an elementary excitation of core...
The usual procedure for parameter refinement in the multiple isomorphous-replacement method leads to a heavy bias in each round of refinement towards the previously assumed values. This leads to difficulties of convergence, which can be severe when one derivative or site is overwhelmingly...
When two parameters covary greatly, changes in these parameters should be considered together. By selecting new parameters which are the sums and the differences of the parameter shifts of highly covarying parameters and by considering the transformed least-squares equations, it is possible to...
In a recent paper Hubbard, Quicksall & Jacobson Acta Cryst. (1972). A28, 236-245 describe a highly efficient white-radiation neutron-diffraction technique. The present note discusses some of the problems which arise from the use of such techniques in the light of recent measurements at Harwell...
In the analysis of measured spectra in physical experiments, smearing effects due to instrument resolution are present. Correcting for these effects can be critical owing to statistical disturbances and limited a priori information. A recursive algorithm has been produced from the Bayes...
Debye temperatures of KCl, KBr and RbCl have been determined by X-ray diffraction from room temperature up to about 800DegreesK using methods due to Paskin Acta Cryst. (1957). 10, 667-669 and Chipman J. Appl. Phys. (1960). 31, 2012. The anharmonic contribution to the Debye is shown to come...
A method has been developed from which already existing statistical equations between structure factors can be established and new ones derived. The method is critically examined.
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