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Table 1:

Radial scaling factors used in AUTOSTRUCTURE to minimize the total energies of ${\rm 2s^22p^6}$ (2s and 2p orbitals) and ${\rm 2s^22p^53}l$ (3l orbitals) complexes, respectively - see text for details.

Ion
2s 2p 3s 3p 3d
Na 1.05325 0.99028 1.00144 1.10304 0.89098
Mg 1.06060 0.99638 1.02899 1.07656 0.93850
Al 1.06828 1.00060 1.04887 1.06575 0.96022
Si 1.07620 1.00403 1.06486 1.06016 0.97781
P 1.08461 1.00718 1.07860 1.05719 0.99100
S 1.09407 1.01029 1.09126 1.05619 1.00123
Cl 1.10436 1.01354 1.10346 1.05599 1.00949
Ar 1.11591 1.01700 1.11559 1.05671 1.01639
K 1.12858 1.02117 1.12792 1.05767 1.02320
Ca 1.14291 1.02568 1.14068 1.05846 1.02863
Sc 1.15928 1.03048 1.15407 1.06061 1.03362
Ti 1.17769 1.03588 1.16830 1.06364 1.03784
V 1.19835 1.04209 1.18353 1.06712 1.04196
Cr 1.22166 1.04889 1.19942 1.07165 1.04607
Mn 1.24853 1.05616 1.21647 1.07698 1.05021
Fe 1.27826 1.06471 1.23503 1.08299 1.05443
Co 1.31154 1.07401 1.25541 1.09006 1.05875
Ni 1.35010 1.08401 1.27760 1.09825 1.06316
Cu 1.39467 1.09579 1.30170 1.10729 1.06765
Zn 1.44425 1.10831 1.32832 1.11769 1.07230
Ga 1.50306 1.12207 1.35715 1.12929 1.07705
Ge 1.56998 1.13722 1.38861 1.14226 1.08194
As 1.64873 1.15409 1.42305 1.15656 1.08695
Se 1.74083 1.17262 1.46051 1.17235 1.09212
Br 1.85007 1.19293 1.50166 1.18969 1.09746
Kr 1.98387 1.21520 1.54677 1.20864 1.10295


Source LaTeX | All tables | In the text

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