Dear CCP4ers,
The Cromer-Mann coefficients ai, bi, c (i = 1 to 4) describing the
non-dispersive part of the atomic scattering factor f(s) for a neutral atom as
a function of s=(sin theta / lambda) is:
f(s) = sum(i=1...4) ai*exp(-b*s^2) + c
Is it correct to interpret this in terms of electron density rho for said atom
as a function of distance r from centre:
rho(r) = sum(i=1…4) a(i) * [4*pi/ (bi + B)]^1.5 * exp[-4*pi^2*r^2 / (bi + B)]
+ c * [4*pi / B]^1.5 * exp[-4*pi^2*r^2 / B]
Where ai, bi and c are the aforementioned Comer-Mann coefficients and B is the
temperature factor?
With thanks,
a++
Aaron Oakley
Associate Professor
School of Chemistry and Molecular Bioscience | Molecular Horizons | Faculty of
Science, Medicine and Health
University of Wollongong NSW 2522 Australia
T +61 2 4221 4347 | F +61 2 4221 4287
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