RETURN

(5p 3 ) 4 S       Z=51       Sb 0

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 51.946057 -1.135817 0.386200 -0.172271 0.076954 -0.024366
2 2s 44.513851 0.736807 0.027256 -0.035967 0.018835 -0.006333
3 2s 24.461113 -0.222650 -0.973616 0.543321 -0.254140 0.080936
4 3s 64.416024 -0.454217 0.072460 -0.030144 0.012907 -0.003728
5 3s 16.012944 0.031554 -0.445315 0.255844 -0.124048 0.031533
6 3s 11.133591 0.011881 0.474934 -1.682182 0.956338 -0.305506
7 4s 29.749085 -0.018737 -0.037819 0.115652 -0.064684 0.023205
8 4s 7.191242 0.008297 -0.058084 -0.034169 -0.712581 0.326188
9 4s 5.096815 -0.005491 0.043938 0.016330 -0.529589 0.137594
10 5s 13.625244 -0.017797 -0.171192 0.360488 -0.103135 0.018811
11 5s 3.351995 0.002708 -0.026410 0.015835 -0.021705 -0.435501
12 5s 2.238699 -0.002129 0.022530 0.003939 0.009963 -0.535820
13 5s 1.521494 0.000906 -0.010006 0.000422 0.013539 -0.181901
NORM 0.999998 1.000001 1.000000 1.000000 1.000002
< R > 0.029024 0.122016 0.329672 0.792258 2.298197
< R2 > 0.001211 0.017798 0.125353 0.710875 6.022244
< 1/R > 53.857306 12.617718 4.502209 1.761351 0.559190
< 1/R**2 > 6058.850148 704.959487 142.151705 29.041855 3.067809
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron 5p - electron
1 2p 53.816297 0.111221 0.028467 0.005036 -0.001400
2 2p 20.984423 0.602358 0.525093 -0.398547 0.106490
3 3p 44.682592 0.151536 0.008655 0.043074 -0.012484
4 3p 12.817839 -0.151948 -0.978281 0.730496 -0.202428
5 3p 9.378718 -0.171940 -0.382799 0.122985 -0.034435
6 4p 37.154275 0.213651 0.035501 0.046293 -0.012157
7 4p 6.569840 0.175944 0.030466 -0.684791 0.239485
8 4p 4.507778 -0.124985 -0.036996 -0.481544 0.091922
9 5p 19.951895 0.257296 0.154442 -0.165573 0.049450
10 5p 2.896540 0.058571 -0.001903 -0.017771 -0.356575
11 5p 1.873820 -0.045746 0.003258 0.005655 -0.551355
12 5p 1.265880 0.006145 0.001200 0.002295 -0.236610
NORM 1.000000 1.000001 0.999999 1.000000
< R > 0.108197 0.327895 0.854228 2.871654
< R2 > 0.018000 0.125467 0.831864 9.492834
< 1/R > 11.947183 4.248576 1.591905 0.440366
< 1/R**2 > 196.673893 39.522024 7.642573 0.627825
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 18.752127 0.132346 0.029465
2 3d 11.742026 0.708760 -0.750539
3 3d 8.127913 0.205292 0.150867
4 3d 25.465657 0.020913 -0.007137
5 4d 14.969994 -0.027220 0.277657
6 4d 5.695694 0.035989 0.502991
7 4d 3.708879 -0.021158 0.480799
8 4d 2.363787 -0.023041 0.096138
NORM 0.999998 1.000001
< R > 0.305294 1.024768
< R2 > 0.112372 1.233685
< 1/R > 3.983577 1.285564
< 1/R**2 > 19.876885 3.023375

***** TESTING *****

1.0 - <1s 1s> = 0.1579E-05

1.0 - <2s 2s> = -0.7384E-06

1.0 - <3s 3s> = -0.4127E-06

1.0 - <4s 4s> = 0.2153E-06

1.0 - <2p 2p> = 0.1057E-06

1.0 - <3p 3p> = -0.5065E-06

1.0 - <4p 4p> = 0.1451E-05

1.0 - <3d 3d> = 0.2186E-05

1.0 - <4d 4d> = -0.1025E-05

1.0 - <5s 5s> = -0.2125E-05

1.0 - <5p 5p> = 0.1835E-06

<1s 2s> = 0.4174E-01

<1s 3s> = 0.9395E-02

<2s 3s> = -0.1655E-01

<1s 4s> = -0.5752E-02

<2s 4s> = -0.5078E-03

<3s 4s> = -0.9908E-02

<2p 3p> = 0.1172E-01

<2p 4p> = 0.2893E-02

<3p 4p> = 0.1021E-01

<3d 4d> = -0.1440E-01

<1s 5s> = 0.1884E-02

<2s 5s> = 0.2538E-03

<3s 5s> = -0.1808E-01

<4s 5s> = -0.9776E-02

<2p 5p> = 0.1266E-01

<3p 5p> = 0.2541E-02

<4p 5p> = -0.1656E-02

RETURN