Hello Daniel, hello all!
Daniel, you are right. I just obtained the Hovestreydt paper, he actually
published a 9 coefficients representation.
My apologies!
Cheers,
Arnt
-Bruker Confidential-
Von: rietveld_l-requ...@ill.fr <rietveld_l-requ...@ill.fr> Im Auftrag von
Többens, Daniel
Gesendet: Dienstag, 21. Februar 2023 09:58
An: rietveld_l@ill.fr
Betreff: Re: scattering factor for O2- ?
Hello Arnt,
I believe you are probably mistaken. The file at GitHub cites at the source of
most of its scattering factors either the paper of Waasmaier & Kirfel ("New
Analytical Scattering Factor Functions for Free Atoms and Ions", D. Waasmaier &
A. Kirfel, Acta Cryst. A 95) or the International Tables, with the sole
exception of "Fit for O1- based on the tabulated values of Table 2 (D. Rez, P.
Rez & I.Grant, Acta Cryst. (1994), A50, 481-497)."
This is most certainly a typing error, as neither of the former two contains
values for O2-, while the paper of Rez does not contains values for O2-, but
not for O1-. I would be very surprised if the values there were not fitted to
the table of Rez.
Just for the sake of completeness, there are at least two more papers with
scattering factors for O2-:
Schmidt, P.C., K.D. Sen, and A. Weiss, The Spherical Crystal-Potential and
Physical-Properties of Ions in Crystals - a Hf-Calculation for the 10,18, and
36-Electron Closed Shell Ions of X-Ray-Scattering Factors, Diamagnetic
Susceptibilities, and Dipole Polarizabilities. Berichte Der Bunsen-Gesellschaft
- Physical Chemistry Chemical Physics, 1980. 84(12): p. 1240-1251.
Azavant, P. and A. Lichanot, X-Ray-Scattering Factors of Oxygen and Sulfur Ions
- an Ab initio Hartree-Fock Calculation. Acta Crystallographica Section A,
1993. 49: p. 91-97.
Good Luck to everyone out there,
Daniel Többens
Am 21.02.2023 um 07:52 schrieb Kern, Arnt:
Hi Matthew,
I am pretty sure, this is
"On the atomic scattering factor for O2-"
E. Hovestreydt
Acta Cryst. (1983). A39, 268-269
https://doi.org/10.1107/S0108767383000550
I don't have the paper at hand, unfortunately.
Cheers,
Arnt
-Bruker Confidential-
Von: rietveld_l-requ...@ill.fr<mailto:rietveld_l-requ...@ill.fr>
<rietveld_l-requ...@ill.fr><mailto:rietveld_l-requ...@ill.fr> Im Auftrag von
Matthew Rowles
Gesendet: Dienstag, 21. Februar 2023 01:38
An: RIETVELD_L Distribution List <rietveld_l@ill.fr><mailto:rietveld_l@ill.fr>
Betreff: scattering factor for O2- ?
**EXTERNAL EMAIL**
Hi all
I've been looking at atomic scattering factors recently, and in particular, the
11-coefficient parameterisation by Waasmaier and Kirfel [1].
In their paper, they give a parameterisation for O and O-, but in tables I can
find online (eg libdiffpy/f0_WaasKirf.dat at master · diffpy/libdiffpy
(github.com)<https://github.com/diffpy/libdiffpy/blob/master/src/runtime/f0_WaasKirf.dat>),
there is also an entry for O2-.
Does anybody know where this came from?
Thanks
Matthew
[1] D. Waasmaier & A. Kirfel, New Analytical Scattering Factor Functions for
Free Atoms and Ions for Free Atoms and Ions, Acta Cryst. (1995). A51, 416-413
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