RETURN

(4d 10 ) 1 S       Z=51       Sb 5+

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
1 1s 51.945427 -1.121544 0.413786 -0.199798 0.102347
2 2s 44.514194 0.737018 -0.027994 -0.027617 0.019103
3 2s 24.460195 -0.258239 -0.959630 0.571329 -0.309816
4 3s 64.425407 -0.450836 0.126997 -0.037974 0.017458
5 3s 16.010625 0.028404 -1.037135 0.266252 -0.106186
6 3s 11.136124 0.071134 0.984967 -1.636084 1.013856
7 4s 29.748828 -0.030396 0.194711 0.116255 -0.083695
8 4s 7.190464 0.005871 -0.217249 -0.085750 -0.709910
9 4s 5.097009 0.000092 0.166301 -0.013412 -0.529677
10 5s 13.614848 -0.051686 -0.255654 0.367899 -0.091250
11 5s 3.352029 0.001143 -0.086335 -0.015403 -0.028095
12 5s 2.238934 -0.000890 0.065725 -0.008535 0.022029
13 5s 1.522238 0.000256 -0.026114 -0.002319 0.010496
NORM 1.000002 1.000001 0.999999 1.000000
< R > 0.029905 0.124665 0.340444 0.778001
< R2 > 0.001323 0.019627 0.139251 0.698846
< 1/R > 53.026517 12.972082 4.810034 2.020782
< 1/R**2 > 5921.855565 788.123228 186.510265 49.458172
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 53.932693 0.106051 0.032308 -0.001133
2 2p 20.942062 0.607130 0.542661 -0.425397
3 3p 44.527835 0.143655 0.013198 0.034470
4 3p 12.808873 -0.112459 -0.959533 0.779765
5 3p 9.388456 -0.086383 -0.352122 0.160441
6 4p 37.343360 0.188791 0.041290 0.032018
7 4p 6.594801 0.148877 -0.023986 -0.687846
8 4p 4.530928 -0.132947 -0.078690 -0.486294
9 5p 20.062291 0.211764 0.158514 -0.167674
10 5p 2.914906 0.096931 0.033141 -0.010940
11 5p 1.879307 -0.088730 0.011838 0.017712
12 5p 1.269537 0.047165 0.000341 0.001574
NORM 0.999998 1.000002 0.999999
< R > 0.113160 0.340234 0.835231
< R2 > 0.025760 0.143382 0.809085
< 1/R > 11.655801 4.354491 1.784193
< 1/R**2 > 189.024740 43.829091 11.088837
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 18.746226 0.129065 0.017022
2 3d 11.761567 0.683289 -0.768771
3 3d 8.120676 0.211569 0.135145
4 3d 25.467819 0.019928 -0.010845
5 4d 14.967303 -0.027786 0.251641
6 4d 5.697668 0.074227 0.505934
7 4d 3.708791 -0.006238 0.512844
8 4d 2.363671 0.017897 0.041208
NORM 1.000002 1.000001
< R > 0.317558 0.986866
< R2 > 0.123500 1.150976
< 1/R > 3.887232 1.409704
< 1/R**2 > 19.113714 3.909176

***** TESTING *****

1.0 - <1s 1s> = -0.2074E-05

1.0 - <2s 2s> = -0.9360E-06

1.0 - <3s 3s> = 0.6208E-06

1.0 - <4s 4s> = 0.1933E-06

1.0 - <2p 2p> = 0.1793E-05

1.0 - <3p 3p> = -0.2465E-05

1.0 - <4p 4p> = 0.1268E-05

1.0 - <3d 3d> = -0.2329E-05

1.0 - <4d 4d> = -0.1141E-05

<1s 2s> = 0.3366E-01

<1s 3s> = -0.1650E-02

<2s 3s> = -0.6733E-01

<1s 4s> = -0.6530E-02

<2s 4s> = 0.5452E-02

<3s 4s> = 0.1163E-02

<2p 3p> = 0.2189E-02

<2p 4p> = -0.8818E-02

<3p 4p> = -0.8612E-03

<3d 4d> = -0.3562E-02

RETURN