ISSN:
1600-5724
Source:
Crystallography Journals Online : IUCR Backfile Archive 1948-2001
Topics:
Chemistry and Pharmacology
,
Geosciences
,
Physics
Notes:
Scattering factors for outer shells of the first- and second-row series of atoms have been obtained by expansions with Jacobi functions. Both canonical and density-localized shell form factors have been studied. For κ refinements, both first and second derivatives are computed by analytical methods. Density-localized shell distributions differ from canonical shell distributions within a small sphere (〈 0.5 Å) about the nucleus. Shell population and κ refinements on uracil at the monopole level give virtually identical results with canonical and density-localized form factors.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1107/S0108767384001215