X-Ray Scattering Form Factors with Relativistic Wave Functions

1966 ◽  
Vol 146 (1) ◽  
pp. 43-46 ◽  
Author(s):  
D. Chattarji ◽  
N. V. V. J. Swamy
Keyword(s):  
Form Factors ◽  
Wave Functions ◽  
Relativistic Wave ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering

Modified form factors from multiconfiguration Dirac–Fock wave functions for neutral atoms with Z = 70–100

1999 ◽  
Vol 55 (4) ◽  
pp. 648-651 ◽  
Author(s):  
Sylvian Kahane
Keyword(s):  
Form Factor ◽  
Elastic Scattering ◽  
Form Factors ◽  
Wave Functions ◽  
Neutral Atoms ◽  
X Ray ◽  
X Ray Scattering ◽  
Usual Form ◽  
Physical Approximation ◽  
Ray Scattering

Tables of modified X-ray scattering factors for neutral elements with Z = 70–100 have been calculated using multiconfiguration Dirac–Fock wave functions. The physical approximation is a next step beyond the usual form-factor approximation in calculating elastic scattering photon intensities. Differences as large as 3–6% compared to previous calculations of the same kind are obtained; differences from the usual form factors are much larger.

X-ray scattering factors for O2− and N3−

1978 ◽  
Vol 34 (6) ◽  
pp. 994-999 ◽  
Author(s):  
K. Schwarz ◽  
H. Schulz
Keyword(s):  
Neutral Atom ◽  
Form Factors ◽  
Theoretical Models ◽  
Wave Functions ◽  
Radial Variation ◽  
Sphere Model ◽  
X Ray ◽  
X Ray Scattering ◽  
First Approximation ◽  
Ray Scattering

Form factors calculated from several theoretical models show that the Xα method is accurate to about 1%. With the latter scheme and the Watson-sphere model the atomic form factors for O2- and N3- are computed for varying sphere radii. To a first approximation this radial variation accounts for the different environments of such ions. Deviations of up to 25% in the scattering factors occur when compared with the results obtained from the wave functions of the corresponding neutral atom.

Coherent X-ray Scattering Factors for Various Configurations of Lanthanides and Their Positive Ions

1975 ◽  
Vol 53 (1) ◽  
pp. 93-96 ◽  
Author(s):  
Robert Benesch ◽  
K. M. S. Saxena
Keyword(s):  
Ground State ◽  
Wave Functions ◽  
X Ray ◽  
Hartree Fock ◽  
Positive Ions ◽  
X Ray Scattering ◽  
Scattering Factor ◽  
Ray Scattering

Coherent X-ray scattering factors have been computed from numerical Hartree–Fock wave functions for the neutral lanthanides and for their single-, double-, and triple-positive ions having the most commonly occurring 6sm4fn ground state configurations. For small scattering angles, the scattering factors for the ions vary among the various configurations. At large scattering angles all configurations for a given ion yield similar values for the scattering factor.

scholarly journals MARTINI bead form factors for the analysis of time-resolved X-ray scattering of proteins

2014 ◽  
Vol 47 (4) ◽  
pp. 1190-1198 ◽  
Author(s):  
Stephan Niebling ◽  
Alexander Björling ◽  
Sebastian Westenhoff
Keyword(s):  
Form Factors ◽  
Coarse Graining ◽  
Data Interpretation ◽  
Coarse Grained ◽  
Scattering Data ◽  
Structural Refinement ◽  
Time Resolved ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering

Time-resolved small- and wide-angle X-ray scattering (SAXS and WAXS) methods probe the structural dynamics of proteins in solution. Although technologically advanced, these methods are in many cases limited by data interpretation. The calculation of X-ray scattering profiles is computationally demanding and poses a bottleneck for all SAXS/WAXS-assisted structural refinement and, in particular, for the analysis of time-resolved data. A way of speeding up these calculations is to represent biomolecules as collections of coarse-grained scatterers. Here, such coarse-graining schemes are presented and discussed and their accuracies examined. It is demonstrated that scattering factors coincident with the popular MARTINI coarse-graining scheme produce reliable difference scattering in the range 0 < q < 0.75 Å−1. The findings are promising for future attempts at X-ray scattering data analysis, and may help to bridge the gap between time-resolved experiments and their interpretation.

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