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Table 1

Thomas-Fermi potential scaling factors used by autostructure for the outer-shell calculations (see text for details).

Ion 1s 2s 2p 3s 3p 3d 4s 4p 4d 4f 5s 5p 5d 5f
Be 1.26220 0.95294 0.79908 0.94457 0.79766 0.71121 0.94335 0.79778 0.71267 0.89615 0.94398 0.79888 0.71498 0.69709
B 1.26855 0.97899 0.84268 0.96958 0.83983 0.75956 0.96833 0.83995 0.76070 0.84971 0.96925 0.84156 0.76285 0.73398
C 1.27206 0.99491 0.86843 1.08212 0.86491 0.78754 0.98466 0.86479 0.78918 0.01715 0.98531 0.86651 0.79200 0.76894
N 1.27433 1.00560 0.88541 0.99501 0.88145 0.80706 0.99365 0.88123 0.80795 0.87641 0.99490 0.88244 0.81094 0.78572
O 1.27592 1.01330 0.89766 1.00231 0.89263 0.81962 1.00090 0.89264 0.82155 0.88781 1.00267 0.89410 0.82480 0.79836
F 1.27708 1.01900 0.90652 1.00748 0.90137 0.82978 1.00632 0.90117 0.83202 0.92080 1.00767 0.90270 0.83556 0.81770
Ne 1.27799 1.02346 0.91350 1.01200 0.90786 0.83823 1.00986 0.90769 0.83982 0.82573 1.01195 0.90920 0.84313 0.81985
Na 1.27871 1.02718 0.91907 1.01537 0.91386 0.84411 1.01393 0.91293 0.84623 0.90169 1.01539 0.91441 0.84784 0.83768
Mg 1.27930 1.03013 0.92365 1.01801 0.91745 0.84911 1.01666 0.91720 0.85103 0.97842 1.01805 0.91875 0.85430 0.83558
Al 1.27978 1.03249 0.92744 1.02000 0.92086 0.85314 1.01892 0.92074 0.85522 0.97734 1.02000 0.92235 0.85853 0.83986
Si 1.28020 1.03447 0.93064 1.02229 0.92303 0.85820 1.02083 0.92294 0.86031 0.99336 1.02230 0.92504 0.86440 0.84214
P 1.28056 1.03623 0.93338 1.02393 0.92664 0.85968 1.02267 0.92629 0.86165 0.99434 1.02410 0.92792 0.86559 0.84554
S 1.28087 1.03777 0.93576 1.02526 0.92883 0.86236 1.02391 0.92845 0.86423 1.00598 1.02566 0.93011 0.86814 0.84759
Cl 1.28113 1.03933 0.93783 1.02650 0.93079 0.86475 1.02509 0.93044 0.86662 1.00570 1.02722 0.93204 0.87059 0.84887
Ar 1.28136 1.04052 0.93965 1.02761 0.93258 0.86682 1.02632 0.93219 0.86863 1.01227 1.02802 0.93350 0.87282 0.85031
K 1.28209 1.04102 0.93941 1.02867 0.93409 0.86891 1.02731 0.93362 0.87074 1.01121 1.02854 0.93522 0.87476 0.85148
Ca 1.28175 1.04229 0.94272 1.02971 0.93534 0.87068 1.02841 0.93499 0.87320 1.00370 1.02992 0.93664 0.87654 0.85276
Sc 1.28193 1.04314 0.94401 1.03128 0.93667 0.87263 1.02921 0.93620 0.87438 0.98597 1.03061 0.93744 0.87959 0.87433
Ti 1.28209 1.04415 0.94336 1.03207 0.93777 0.87405 1.02994 0.93730 0.87576 1.00842 1.03134 0.93854 0.88442 0.87359
V 1.28224 1.04485 0.94626 1.03172 0.93876 0.87527 1.03036 0.93824 0.87687 1.03745 1.03264 0.93998 0.88083 0.85574
Cr 1.28236 1.04549 0.94745 1.03251 0.93970 0.87677 1.03066 0.93913 0.87820 1.03462 1.03234 0.94087 0.88204 0.85563
Mn 1.28249 1.04607 0.94835 1.03266 0.94163 0.87711 1.03161 0.94008 0.87911 1.05064 1.03319 0.94174 0.88301 0.85701
Fe 1.28261 1.04660 0.94896 1.03313 0.94135 0.87877 1.03167 0.94084 0.88032 1.04433 1.03370 0.94207 0.88450 0.85595
Co 1.28280 1.04686 0.94994 1.03358 0.94108 0.88330 1.03211 0.94079 0.88490 1.05000 1.03418 0.94279 0.88848 0.86861
Ni 1.28287 1.04757 0.95474 1.03399 0.94174 0.88392 1.03252 0.94144 0.88552 1.04000 1.03462 0.94344 0.88910 0.86709
Cu 1.28290 1.04799 0.95136 1.03437 0.94238 0.88449 1.03290 0.94206 0.88609 1.04301 1.03505 0.94406 0.88967 0.86587
Zn 1.28301 1.04839 0.95206 1.03473 0.94290 0.88518 1.03326 0.94263 0.88661 1.05384 1.03535 0.94453 0.89020 0.86629
Ga 1.28307 1.04876 0.95272 1.03575 0.94442 0.88375 1.03414 0.94376 0.88447 0.89380 1.03580 0.94549 0.88803 0.85918
Ge 1.28313 1.04911 0.95269 1.03535 0.94399 0.88597 1.03389 0.94367 0.88758 1.06038 1.03614 0.94566 0.89117 0.86168
As 1.28319 1.04943 0.95317 1.03572 0.94543 0.88445 1.03472 0.94482 0.88609 1.07506 1.03646 0.93754 0.88944 0.86013
Se 1.28326 1.04975 0.95371 1.03602 0.94485 0.88782 1.03521 0.94452 0.88938 1.04314 1.03689 0.94650 0.89285 0.89000
Br 1.28329 1.05004 0.95416 1.03628 0.94728 0.87994 1.03591 0.94648 0.88231 1.06575 1.03719 0.94691 0.88770 0.83535
Kr 1.28335 1.05031 0.95457 1.03666 0.94579 0.88873 1.03501 0.94542 0.88980 1.05986 1.03749 0.94738 0.89367 0.88985
Be 1.26184 0.95482 0.80563 0.94614 0.79939 0.71712 0.94575 0.80031 0.72253 0.89290
B 1.26941 0.98145 0.84871 0.97191 0.84175 0.76433 0.97153 0.84272 0.76957 0.89579
C 1.27403 0.99759 0.87379 0.98723 0.86670 0.79331 0.98706 0.86760 0.79895 0.86160
N 1.27685 1.00828 0.89033 0.99779 0.88302 0.81162 0.99694 0.88415 0.81755 0.89765
O 1.27895 1.01594 0.90207 1.00463 0.89456 0.82496 1.00474 0.89563 0.83075 0.99000
F 1.28049 1.02155 0.91054 1.01036 0.90308 0.83523 1.01000 0.90410 0.84055 0.99000
Ne 1.28169 1.02607 0.91728 1.01437 0.90966 0.84264 1.01437 0.91067 0.84821 0.99000
Na 1.28265 1.02943 0.92257 1.01811 0.91491 0.84839 1.01778 0.91587 0.85351 0.99000
Mg 1.28343 1.03229 0.92693 1.02068 0.91919 0.85310 1.02002 0.92012 0.85826 0.99000
Al 1.28409 1.03471 0.93056 1.02338 0.92275 0.85706 1.02271 0.92366 0.86230 0.99000
Si 1.28463 1.03666 0.93361 1.02470 0.92509 0.86246 1.02459 0.92640 0.86792 0.99341
P 1.28510 1.03837 0.93622 1.02631 0.92840 0.86341 1.02619 0.92890 0.86877 0.99694
S 1.28554 1.03966 0.93847 1.02802 0.93062 0.86620 1.02783 0.93142 0.87127 0.99405
Cl 1.28586 1.04139 0.94045 1.02886 0.93172 0.87059 1.02877 0.93299 0.87546 0.99869
Ar 1.28617 1.04253 0.94219 1.03003 0.93419 0.87071 1.03023 0.93503 0.87574 0.98643
K 1.28646 1.04355 0.94373 1.03184 0.93630 0.87193 1.03128 0.93659 0.87698 1.00466
Ca 1.28665 1.04420 0.94510 1.03169 0.93636 0.87971 1.03160 0.93751 0.88395 0.99298
Sc 1.28688 1.04502 0.94633 1.03243 0.93759 0.88082 1.03235 0.93872 0.88503 0.98601
Ti 1.28709 1.04601 0.94568 1.03310 0.93869 0.88181 1.03302 0.93982 0.88599 0.99313
V 1.28730 1.04668 0.94847 1.03453 0.94097 0.87832 1.03422 0.94134 0.88237 1.05011
Cr 1.28744 1.04729 0.94961 1.03408 0.94043 0.88409 1.03412 0.94162 0.88829 1.03573
Mn 1.28759 1.04785 0.95046 1.03530 0.94222 0.88119 1.03519 0.94294 0.88519 1.02826
Fe 1.28785 1.04836 0.95095 1.03526 0.94230 0.88497 1.03517 0.94333 0.88903 1.03849
Co 1.28799 1.04884 0.95177 1.03568 0.94300 0.88558 1.03560 0.94404 0.88964 1.03361
Ni 1.28813 1.04928 0.95672 1.03607 0.94366 0.88616 1.03600 0.94469 0.89019 1.04177
Cu 1.28817 1.04967 0.95326 1.03645 0.94430 0.88669 1.03637 0.94530 0.89070 1.03000
Zn 1.28823 1.05004 0.95394 1.03678 0.94486 0.88718 1.03671 0.94586 0.89118 1.04952
Ga 1.28844 1.05041 0.95456 1.03709 0.94538 0.88763 1.03703 0.94639 0.89161 1.05955
Ge 1.28845 1.05074 0.95459 1.03740 0.94591 0.88805 1.03733 0.94689 0.89202 1.06267
As 1.28856 1.05106 0.95506 1.03768 0.94638 0.88844 1.03761 0.94735 0.89240 1.06961
Se 1.28866 1.05137 0.95554 1.03804 0.94675 0.89024 1.03870 0.94774 0.89386 1.05322
Br 1.28874 1.05165 0.95599 1.03895 0.94790 0.88744 1.03891 0.94850 0.89165 1.03607
Kr 1.28880 1.05190 0.95638 1.03850 0.94764 0.89109 1.03841 0.94862 0.89460 1.04972

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