RETURN

(4d 10 5s 2 ) 1 S       Z=48       Cd 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 48.917440 -1.112064 0.373238 -0.165347 0.071277 0.016041
2 2s 41.873421 0.627799 0.059469 -0.045360 0.021823 0.004874
3 2s 22.481045 -0.230477 -0.996847 0.555747 -0.249798 -0.056875
4 3s 60.492092 -0.381349 0.050546 -0.026532 0.011008 0.002731
5 3s 14.302766 0.005948 -0.226952 0.199045 -0.097124 -0.018769
6 3s 10.119062 -0.003017 0.254952 -1.639790 0.907038 0.205256
7 4s 27.558411 0.046241 -0.091285 0.107400 -0.057837 -0.012994
8 4s 6.403868 0.000752 0.018520 -0.033156 -0.754046 -0.247584
9 4s 4.383791 0.000052 -0.014930 0.019377 -0.479710 -0.057434
10 5s 12.336290 -0.000150 -0.134461 0.362762 -0.120229 -0.016855
11 5s 2.831437 -0.000082 0.008473 0.013939 -0.008426 0.341284
12 5s 1.751813 -0.000036 -0.007006 0.001973 0.024172 0.545093
13 5s 1.111876 0.000162 0.003546 0.000021 0.009819 0.272156
NORM 0.999999 1.000000 1.000002 1.000000 1.000000
< R > 0.030778 0.131623 0.356976 0.880048 3.094451
< R2 > 0.001328 0.020611 0.146866 0.881024 11.104775
< 1/R > 50.312774 11.672343 4.138750 1.573002 0.404504
< 1/R**2 > 5256.869918 598.444299 118.660211 22.644410 1.257674
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 61.325909 0.058284 -0.010461 -0.003152
2 2p 24.454870 0.463885 -0.383438 -0.164607
3 3p 50.953514 0.087010 0.009753 0.006554
4 3p 20.089004 0.350106 -0.135843 -0.053459
5 3p 11.445013 -0.004641 0.747925 0.299713
6 3p 8.897899 -0.054458 0.386229 0.323612
7 4p 41.399806 0.151089 -0.014783 -0.002815
8 4p 6.453214 0.082713 0.009104 -0.555381
9 4p 4.289408 -0.080116 0.027342 -0.599878
10 4p 2.805563 0.036822 -0.034769 -0.075260
NORM 1.000001 1.000000 1.000001
< R > 0.115149 0.355705 0.966806
< R2 > 0.016881 0.148015 1.070042
< 1/R > 11.140413 3.911757 1.398945
< 1/R**2 > 171.033631 33.583404 5.896575
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 27.123638 0.016333 0.004828
2 3d 15.204173 0.413785 0.129951
3 3d 7.565651 0.262047 0.398869
4 3d 5.757252 0.022138 -0.516146
5 4d 11.907952 0.375001 0.079276
6 4d 4.076326 -0.001753 -0.491538
7 4d 2.600466 -0.011016 -0.337025
8 4d 1.678166 0.000101 -0.091185
NORM 1.000003 1.000000
< R > 0.332780 1.267171
< R2 > 0.131449 1.934523
< 1/R > 3.653559 1.049859
< 1/R**2 > 16.769792 2.045299

***** TESTING *****

1.0 - <1s 1s> = 0.9429E-06

1.0 - <2s 2s> = -0.1982E-06

1.0 - <3s 3s> = -0.1920E-05

1.0 - <4s 4s> = 0.2527E-06

1.0 - <2p 2p> = -0.1362E-05

1.0 - <3p 3p> = -0.3959E-06

1.0 - <4p 4p> = -0.6664E-06

1.0 - <3d 3d> = -0.2552E-05

1.0 - <4d 4d> = 0.5444E-07

1.0 - <5s 5s> = -0.1577E-06

<1s 2s> = 0.3013E-01

<1s 3s> = 0.1110E-01

<2s 3s> = 0.1359E-02

<1s 4s> = -0.5016E-02

<2s 4s> = 0.8640E-04

<3s 4s> = -0.9365E-02

<2p 3p> = -0.2220E-02

<2p 4p> = -0.1732E-02

<3p 4p> = 0.5597E-02

<3d 4d> = 0.5028E-02

<1s 5s> = -0.1061E-02

<2s 5s> = 0.2514E-03

<3s 5s> = 0.1447E-01

<4s 5s> = 0.6841E-02

RETURN