## Neutron Scattering Data Analysis 1990: Invited and Contributed Papers from the Conference on Neutron Scattering Data Analysis Held at The Rutherford Appleton Laboratory, Chilton, 14-16 March 1990 |

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Page 36

22, 1-8 (1989) 6.3 Molecular conformation of molecular clusters Molecular

conformation of atomic clusters held together by two-body forces is usually

interatomic ...

22, 1-8 (1989) 6.3 Molecular conformation of molecular clusters Molecular

conformation of atomic clusters held together by two-body forces is usually

**obtained**theoretically by energy minimization of their geometry using simpleinteratomic ...

Page 98

Figures 2a-c show sections of the Patterson map

transformation of the equipartioned squares of the structure factor magnitudes

clear ...

Figures 2a-c show sections of the Patterson map

**obtained**by direct Fouriertransformation of the equipartioned squares of the structure factor magnitudes

**obtained**from the Pawley refinement. Broad features dominate the maps withclear ...

Page 207

In practice iterative use of INTERFERE and MERGE may prove necessary to

GeOj

...

In practice iterative use of INTERFERE and MERGE may prove necessary to

**obtain**a satisfactory normalisation and final i(Q). Figure 8 shows the final i(Q) forGeOj

**obtained**as a result of such a procedure. This result appears to be virtually...

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### Common terms and phrases

algorithm applications approach atoms Bayesian beam Bragg peaks calculated configuration constraints coordinates corresponding cost function cross-section crystallographic Data Anal data analysis data set defined detector bank determined diffraction data diffractometer distribution function elastic scattering energy error bars example experiment experimental Figure Fourier transform Gaussian GENIE GENIE-V3 histogram inelastic instrument intensity inverse ISIS least squares likelihood function magnetic structure magnetisation density matrix MaxEnt reconstruction Maximum Entropy McGreevy measured method molecular Monte Carlo neutron diffraction neutron scattering normalisation normalization obtained optimisation optimization problems parameters Patterson map performed Phys plot positive powder diffraction presented at Neutron prior procedure quasielastic radial distribution functions refinement reflectivity data resolution function ROTAX Rutherford Appleton Laboratory sample scan scattering law shown simulated annealing single crystal solution spectra spectrometer spectrum statistical structure factor symmetry technique temperature time-of-flight truncation UNIRAS unit cell vanadium vector wavelength workspace