Charge-density studies of arsenic(III) oxide
نویسندگان
چکیده
منابع مشابه
Charge density analysis of two polymorphs of antimony(III) oxide.
High-resolution X-ray diffraction data have been collected on the cubic polymorph of antimony(III) oxide (senarmontite) to determine the charge distribution in the crystal. The results are in quantitative agreement with crystal Hartree-Fock calculations for this polymorph, and have been compared with theoretical calculations on the orthorhombic polymorph (valentinite). Information about the nat...
متن کاملTwo Common Sources of Systematic Errors in Charge Density Studies
Resolution independent residuals ) ( / ) ( o c o I I I σ ς − = should not show any discontinuities, when plotted against the resolution . The density of reflections per resolution range, however, changes with resolution, which limits the information value from these plots. Residuals plotted against ranked resolution values, should be uniform and are easy to interpret. These plots of individual ...
متن کاملMore about systematic errors in charge-density studies.
In order to detect and graphically visualize the absence or presence of systematic errors in fit data, conditional probabilities are employed to analyze the statistical independence or dependence of fit residuals. This concept is completely general and applicable to all scientific fields in which model parameters are fitted to experimental data. The applications presented in this work refer to ...
متن کاملCharge Density
Low-temperature single-crystal neutron and X-ray diffraction data were collected for bullvalene (Figure 1). X —N Fourier and multipole static deformation electron density maps were calculated and compared. Atomic mean-square-displacement parameters were analysed in the framework of the rigid-body motion model and the residual amplitudes (UOBS — t/TLS) were graphically interpreted. The prelimina...
متن کاملcharge density.
We study the Euclidean two-point correlation function Gq(x) of the topological charge density in QCD. A general statement based on reflection positivity tells us that Gq(x) < 0 for x 6= 0. On the other hand the topological susceptibility χq = ∫ dxGq(x) is a positive quantity. This indicates that Gq(x) developes a positive contact term at x = 0, that contributes to the determination of the physi...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2013
ISSN: 0108-7673
DOI: 10.1107/s0108767313096372