Re: scattering factor for O2- ?

[Többens , Daniel]

Sorry, while complaining about a content-relevant typing error, I made a content-relevant typing error myself. The paper of Rez does contain values for O2-, but not for O1-.

Am 21.02.2023 um 09:57 schrieb Többens, Daniel:

Hello Arnt,











Good Luck to everyone out there,
Daniel Többens


Am 21.02.2023 um 07:52 schrieb Kern, 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 contain values for O2-, while the paper of Rez does contain 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.

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

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*Gesendet:* Dienstag, 21. Februar 2023 01:38
*An:* RIETVELD_L Distribution List <rietveld_l@ill.fr>
*Betreff:* scattering factor for O2- ?

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Hi all

*Von:*rietveld_l-requ...@ill.fr <rietveld_l-requ...@ill.fr> *Im Auftrag von *Matthew Rowles 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




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[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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