Measurement of partial atomic charges by least-squares refinement of variable electron density crystallographic models
نویسندگان
چکیده
منابع مشابه
Electron Density Distributions and Atomic Charges *
Accurate electron densities and X-ray form factors of Li, Be, F and their ions have been calculated. Electron correlation, crystal fields and ionic charge transfer change the form factors by up to a few percent, mainly in the range of sin 0 /k < | Ä " 1 . Although electron correlation and crystal fields are small perturbations, their effects on the density and form factor are not additive. Dens...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations and Advances
سال: 2020
ISSN: 2053-2733
DOI: 10.1107/s0108767320098487