RETURN

(4d 10 5s 2 ) 1 S       Z=51       Sb 3+

F( r ) = Σ j   C j   S nl ( α j ,r) Y l,m ( r )

Table 3.

RELATIVISTIC WAVE FUNCTIONS:

Su Z., Coppens P.// Acta Cryst. A53, 749-762 (1997);

Macchi P., Coppens P., // Acta Cryst.A57, 656-662 (2001)

harker.chem.buffalo.edu/group/wavtable.html

j S nl j (α j ,r) C j
nl j α j 1s - electron 2s - electron 3s - electron 4s - electron 5s - electron
1 1s 51.930052 -1.136320 0.384300 -0.170050 0.074946 0.027028
2 2s 44.486763 0.735951 0.029930 -0.036810 0.018629 0.007572
3 2s 24.461986 -0.221799 -0.974570 0.541296 -0.250199 -0.091239
4 3s 64.508379 -0.451973 0.069827 -0.029456 0.012924 0.003808
5 3s 16.014334 0.070757 -0.440566 0.253313 -0.129544 -0.020849
6 3s 11.133302 -0.033037 0.486699 -1.683277 0.957029 0.323939
7 4s 29.750390 -0.033788 -0.044317 0.115820 -0.061859 -0.028809
8 4s 7.192375 0.010676 -0.044255 -0.029821 -0.711603 -0.388895
9 4s 5.097720 -0.008168 0.033778 0.019009 -0.532437 -0.141206
10 5s 13.628194 0.002819 -0.188200 0.359011 -0.104805 -0.004946
11 5s 3.352731 0.006532 -0.021433 0.013086 -0.019505 0.523363
12 5s 2.239275 -0.008299 0.020056 0.002405 0.011407 0.572957
13 5s 1.522278 0.006125 -0.010372 -0.000094 0.003791 0.019125
NORM 1.000001 1.000001 1.000000 1.000000 1.000001
< R > 0.029029 0.121799 0.328966 0.792920 2.071037
< R2 > 0.001358 0.017760 0.124265 0.709798 4.803989
< 1/R > 53.884258 12.594552 4.479653 1.744367 0.619824
< 1/R**2 > 6061.787265 699.086849 138.891049 27.665709 3.770395
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 53.982744 0.110344 0.028335 0.005365
2 2p 20.927256 0.614072 0.524191 -0.399147
3 3p 44.466197 0.151029 0.008399 0.043935
4 3p 12.795973 -0.146160 -0.984596 0.738370
5 3p 9.397868 -0.177109 -0.381177 0.117819
6 4p 37.427268 0.202770 0.035858 0.046677
7 4p 6.606029 0.204927 0.036430 -0.681025
8 4p 4.530225 -0.164339 -0.045172 -0.487169
9 5p 20.124360 0.246973 0.157543 -0.169895
10 5p 2.916386 0.113496 0.008995 -0.014122
11 5p 1.878128 -0.103229 0.007916 0.005977
12 5p 1.263799 0.045536 0.002238 -0.000646
NORM 0.999999 0.999998 1.000001
< R > 0.108916 0.328000 0.854543
< R2 > 0.024036 0.126418 0.831798
< 1/R > 11.958460 4.242417 1.586478
< 1/R**2 > 197.015284 39.331029 7.533789
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 18.729572 0.134471 0.030526
2 3d 11.806029 0.659069 -0.749724
3 3d 8.109116 0.215754 0.154191
4 3d 25.474876 0.023281 -0.008626
5 4d 14.965183 0.007012 0.271093
6 4d 5.701561 0.063632 0.501110
7 4d 3.710311 -0.088771 0.495674
8 4d 2.365376 0.045285 0.075355
NORM 1.000000 1.000000
< R > 0.304827 1.015788
< R2 > 0.111372 1.208267
< 1/R > 3.983417 1.296687
< 1/R**2 > 19.873067 3.081398

***** TESTING *****

1.0 - <1s 1s> = -0.1063E-05

1.0 - <2s 2s> = -0.6181E-06

1.0 - <3s 3s> = -0.2476E-06

1.0 - <4s 4s> = 0.3429E-06

1.0 - <5s 5s> = -0.1091E-05

1.0 - <2p 2p> = 0.1486E-05

1.0 - <3p 3p> = 0.1723E-05

1.0 - <4p 4p> = -0.7507E-06

1.0 - <3d 3d> = 0.4434E-06

1.0 - <4d 4d> = -0.5093E-07

<1s 2s> = 0.4370E-01

<1s 3s> = 0.7329E-02

<2s 3s> = -0.1447E-01

<1s 4s> = -0.4945E-02

<2s 4s> = -0.1675E-02

<3s 4s> = -0.9077E-02

<1s 5s> = -0.1448E-02

<2s 5s> = -0.9960E-03

<3s 5s> = 0.1707E-01

<4s 5s> = 0.4786E-02

<2p 3p> = 0.1173E-01

<2p 4p> = 0.3354E-03

<3p 4p> = 0.8564E-02

<3d 4d> = -0.9641E-02

RETURN