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An Efficient Method for Calculating Powder Patterns

โœ Scribed by Samuel J. Varner; Robert L. Vold; Gina L. Hoatson


Book ID
102594018
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
198 KB
Volume
123
Category
Article
ISSN
1064-1858

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โœฆ Synopsis


A novel approach to the calculation of powder lineshapes is as sums of lineshapes from symmetric tensors; these linepresented. Lineshapes from asymmetric second-rank tensor intershapes will be referred to as subspectra. This approach exactions are produced by summing lineshapes from symmetric tenploits the computer's ability to evaluate algebraic expressors. This approach significantly reduces the calculation time, sions quickly. The technique is called simulation using mulgreatly facilitating iterative nonlinear least-squares fitting of extiple subspectra, or SUMS. Because many simulations can perimental spectra. Results are reported for anisotropic 13 C NMR be performed in a short time, automated nonlinear leastlineshapes of glycine, benzoic acid, and octanoic acid in a urea squares fitting of experimental lineshapes is feasible, yieldinclusion compound. Lineshapes from nonuniform distributions ing results that do not rely upon subjective judgment of of crystallite orientations can also be calculated by using distributhe quality of fit. In addition, a modification of the SUMS tions of the Euler angles that define the orientation of the princialgorithm can be used to calculate lineshapes of partially pal-axis system of the chemical-shielding tensor with respect to the magnetic field.


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Some calculations for powder patterns
โœ Visser, J. W. ๐Ÿ“‚ Article ๐Ÿ“… 1969 ๐Ÿ› International Union of Crystallography ๐ŸŒ English โš– 148 KB