RETURN

(4d 10 ) 1 S       Z=48       Cd 2+

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 48.788613 -1.119345 0.371431 -0.162685 0.068780
2 2s 41.680193 0.674052 0.061465 -0.046074 0.021343
3 2s 22.487996 -0.261461 -1.000418 0.551590 -0.244044
4 3s 61.155424 -0.397511 0.049398 -0.025411 0.011026
5 3s 14.321808 0.231358 -0.224478 0.194071 -0.101141
6 3s 10.128336 -0.275636 0.259379 -1.637282 0.899202
7 4s 27.560534 -0.012635 -0.092626 0.108699 -0.054758
8 4s 6.406842 0.001963 0.011985 -0.031353 -0.740626
9 4s 4.386066 -0.000186 -0.010297 0.023719 -0.489239
10 5s 12.316191 0.127598 -0.132093 0.360849 -0.118973
11 5s 2.831365 -0.000851 0.006164 0.010988 -0.011096
12 5s 1.750767 0.002250 -0.005560 0.000401 0.009000
13 5s 1.121549 -0.002943 0.003615 -0.000379 -0.006682
NORM 0.999999 1.000000 1.000001 1.000001
< R > 0.030802 0.131243 0.356531 0.886811
< R2 > 0.001446 0.020469 0.145885 0.890060
< 1/R > 50.344583 11.654462 4.110089 1.546999
< 1/R**2 > 5267.368749 593.395306 115.266032 21.201537
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 61.409940 0.067797 -0.014309 0.005253
2 2p 24.464698 0.374493 -0.343605 0.143233
3 3p 50.807200 0.112573 -0.001061 -0.000892
4 3p 20.089330 0.415875 -0.155143 0.062286
5 3p 11.451404 -0.145836 0.774835 -0.310865
6 3p 8.897600 0.091758 0.358335 -0.311861
7 4p 41.609460 0.181872 -0.030325 0.011486
8 4p 6.460836 0.016836 0.030667 0.547041
9 4p 4.299899 -0.047636 0.007897 0.609721
10 4p 2.815086 0.032387 -0.029923 0.068681
NORM 1.000001 1.000001 1.000000
< R > 0.115040 0.355771 0.965978
< R2 > 0.016905 0.147923 1.067210
< 1/R > 11.152083 3.901184 1.396597
< 1/R**2 > 171.389047 33.316282 5.832906
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 27.139685 0.017035 -0.004972
2 3d 15.141228 0.414138 -0.133957
3 3d 7.563925 0.276072 -0.402087
4 3d 5.757686 0.026205 0.520062
5 4d 11.941918 0.358483 -0.082889
6 4d 4.076609 -0.016534 0.493294
7 4d 2.600633 0.013495 0.366483
8 4d 1.678424 0.006338 0.042441
NORM 1.000000 0.999999
< R > 0.333933 1.240955
< R2 > 0.133183 1.834905
< 1/R > 3.647374 1.069208
< 1/R**2 > 16.726812 2.130795

***** TESTING *****

1.0 - <1s 1s> = 0.1018E-05

1.0 - <2s 2s> = -0.2633E-06

1.0 - <3s 3s> = -0.1359E-05

1.0 - <4s 4s> = -0.1366E-05

1.0 - <2p 2p> = -0.8996E-06

1.0 - <3p 3p> = -0.1302E-05

1.0 - <4p 4p> = -0.3411E-06

1.0 - <3d 3d> = 0.4036E-06

1.0 - <4d 4d> = 0.1015E-05

<1s 2s> = 0.3411E-01

<1s 3s> = 0.1283E-02

<2s 3s> = 0.1139E-02

<1s 4s> = -0.1831E-02

<2s 4s> = -0.9274E-03

<3s 4s> = -0.9683E-02

<2p 3p> = 0.3080E-03

<2p 4p> = 0.1040E-02

<3p 4p> = -0.8553E-02

<3d 4d> = 0.5125E-02

RETURN