DIRAC-FOCK CALCULATIONS OF X-RAY-SCATTERING FACTORS AND CONTRIBUTIONS TO THE MEAN INNER POTENTIAL FOR ELECTRON-SCATTERING

被引:195
作者
REZ, D
REZ, P
GRANT, I
机构
[1] ARIZONA STATE UNIV,CTR SOLID STATE SCI,TEMPE,AZ 85287
[2] MATH INST,OXFORD OX1 3LB,ENGLAND
[3] ARIZONA STATE UNIV,DEPT PHYS,TEMPE,AZ 85287
来源
ACTA CRYSTALLOGRAPHICA SECTION A | 1994年 / 50卷
关键词
D O I
10.1107/S0108767393013200
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Tables of X-ray scattering factors for naturally occurring elements and ions have been calculated using a multiconfiguration Dirac-Fock code. The complete data set takes up about 250 kbytes of space. For accurate values, it is preferable to interpolate directly. For consistency with previous work, parametric fits are also presented with error estimates and a range of validity. The limiting values of the electron scattering factor as sintheta/lambda tends to zero, which are needed to calculate the mean inner potential for electron scattering, are also tabulated. The results show that the mean inner potential can be very sensitive to ionization state.
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页码:481 / 497
页数:17
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