RETURN

(4d 7 5s 1 ) 5 F       Z=46       Pd 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 46.812749 1.102486 -0.365474 -0.157827 -0.065377
2 2s 39.705137 -0.605705 -0.085845 -0.061719 -0.028365
3 2s 22.266118 0.226589 0.952414 0.520798 0.226017
4 3s 58.022517 0.363675 -0.044602 -0.018862 -0.007100
5 3s 17.180891 -0.135997 0.116503 0.054702 0.008856
6 3s 10.487943 0.089472 -0.026671 -1.042108 -0.357462
7 3s 7.603628 -0.081549 0.036586 -0.170703 -0.573138
8 4s 26.235367 0.057462 0.132511 0.154434 0.079735
9 4s 7.117850 0.037002 -0.021951 0.025760 0.676617
10 4s 4.708887 -0.006827 0.005358 -0.017678 0.714028
11 4s 3.200969 0.001649 -0.000907 0.010687 0.093574
NORM 1.000000 1.000000 1.000001 1.000000
< R > 0.032171 0.137915 0.377059 0.950439
< R2 > 0.001437 0.022467 0.162657 1.022146
< 1/R > 47.992601 11.058205 3.870033 1.435963
< 1/R**2 > 4771.350105 531.345323 101.173087 17.935165
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 58.923434 0.061681 -0.010576 0.002415
2 2p 23.092307 0.414866 -0.372528 0.164247
3 3p 48.413821 0.108956 0.004759 -0.006922
4 3p 18.977729 0.388188 -0.132947 0.045130
5 3p 10.920540 -0.117906 0.723030 -0.281178
6 3p 8.402396 0.063238 0.406240 -0.310221
7 4p 39.302103 0.169126 -0.016863 0.000608
8 4p 5.926661 0.019986 0.030349 0.555599
9 4p 3.921391 -0.033336 -0.001664 0.598254
10 4p 2.536680 0.013958 -0.018389 0.055603
NORM 0.999999 1.000001 0.999999
< R > 0.120519 0.376891 1.039595
< R2 > 0.017915 0.165495 1.235418
< 1/R > 10.617222 3.674553 1.291939
< 1/R**2 > 155.135152 29.525353 4.963788
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 25.639353 0.017185 0.005185
2 3d 14.284485 0.415637 0.133419
3 3d 7.040428 0.282589 0.270502
4 3d 4.707810 0.020555 -0.490907
5 4d 11.158219 0.358689 0.092666
6 4d 3.399474 -0.011957 -0.509959
7 4d 2.053250 0.009778 -0.303486
8 4d 1.228603 0.006847 0.006046
NORM 1.000000 0.999999
< R > 0.357010 1.358160
< R2 > 0.153013 2.191563
< 1/R > 3.421854 0.974152
< 1/R**2 > 14.764159 1.776786

***** TESTING *****

1.0 - <1s 1s> = -0.4417E-06

1.0 - <2s 2s> = -0.1905E-06

1.0 - <3s 3s> = -0.6834E-06

1.0 - <4s 4s> = 0.2905E-06

1.0 - <2p 2p> = 0.9882E-06

1.0 - <3p 3p> = -0.6312E-06

1.0 - <4p 4p> = 0.5002E-06

1.0 - <3d 3d> = -0.3708E-06

1.0 - <4d 4d> = 0.7933E-06

<1s 2s> = 0.2936E-01

<1s 3s> = -0.1668E-04

<2s 3s> = -0.1254E-02

<1s 4s> = -0.1034E-02

<2s 4s> = -0.6525E-03

<3s 4s> = 0.8815E-03

<2p 3p> = -0.6315E-03

<2p 4p> = -0.9129E-03

<3p 4p> = -0.6481E-02

<3d 4d> = -0.3668E-02

RETURN