## 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 246

At the opposite extreme specialists in vibrational spectroscopy wish to have

access to all the rigors of the normal

species of low mass the effects of recoil have to be considered, particularly by

neutron ...

At the opposite extreme specialists in vibrational spectroscopy wish to have

access to all the rigors of the normal

**coordinate**analysis. Further, for molecularspecies of low mass the effects of recoil have to be considered, particularly by

neutron ...

Page 247

Scematic illustration of the optional

displacements during the molecular vibrations of the. USER use inverse masses

to get inverse kinetic energy matrix G" 1= [BM 1 B,] Get symmetry

Scematic illustration of the optional

**coordinate**systems of CLIMAX. Fig. 2. Atomicdisplacements during the molecular vibrations of the. USER use inverse masses

to get inverse kinetic energy matrix G" 1= [BM 1 B,] Get symmetry

**coordinates**U ...Page 248

However, constructing symmetry

experience for many users, particularly if no constraints are needed anyway, and

there is now the option to use the cartesian approach outlined above.

However, constructing symmetry

**coordinates**has proved to be a frustratingexperience for many users, particularly if no constraints are needed anyway, and

there is now the option to use the cartesian approach outlined above.

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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