RETURN

(5p 6 ) 1 S       Z=54       Xe 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 54.975149 -1.161717 0.397727 -0.179509 0.082662 -0.030638
2 2s 47.228226 0.846499 -0.001134 -0.021999 0.013133 -0.005246
3 2s 26.096347 -0.228966 -0.945840 0.544767 -0.263293 0.098340
4 3s 68.240195 -0.525806 0.074539 -0.036063 0.015994 -0.005602
5 3s 16.832677 0.066167 -0.503502 0.374976 -0.192585 0.064604
6 3s 12.074443 0.019168 0.651072 -1.848976 1.085123 -0.411857
7 4s 31.906987 -0.059603 -0.076451 0.108746 -0.063353 0.026191
8 4s 8.015834 0.016083 0.029704 -0.037983 -0.661030 0.358391
9 4s 5.847785 -0.010288 -0.023503 0.014214 -0.591764 0.219268
10 5s 14.718302 -0.033225 -0.329994 0.425471 -0.131836 0.032632
11 5s 3.862391 0.004619 0.010316 0.016844 -0.025638 -0.509358
12 5s 2.644039 -0.003598 -0.006195 0.002511 -0.006498 -0.518368
13 5s 1.827468 0.001454 0.001303 -0.000803 0.013328 -0.141008
NORM 0.999998 1.000001 0.999999 0.999999 1.000000
< R > 0.027266 0.114344 0.305733 0.719860 1.901279
< R2 > 0.001079 0.015474 0.107486 0.586181 4.104192
< 1/R > 57.567005 13.544046 4.875080 1.954486 0.691295
< 1/R**2 > 6954.691172 819.982020 168.934080 36.571858 5.212315
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron 5p - electron
1 2p 58.863688 0.106130 0.032168 0.000167 -0.000870
2 2p 22.611733 0.621040 0.489290 -0.369971 0.128782
3 3p 48.836246 0.134729 0.015899 0.032302 -0.013356
4 3p 13.486277 -0.203557 -1.032853 0.778738 -0.277126
5 3p 9.849454 -0.169575 -0.297998 0.072874 -0.019517
6 4p 40.439363 0.217689 0.053877 0.029888 -0.012003
7 4p 7.195339 0.204665 0.043409 -0.693482 0.295268
8 4p 5.146434 -0.135510 -0.050588 -0.470648 0.136010
9 5p 21.620897 0.293667 0.136350 -0.145079 0.057587
10 5p 3.458607 0.028426 0.007088 -0.021965 -0.436763
11 5p 2.247404 0.019913 0.012383 -0.000841 -0.533519
12 5p 1.491118 -0.029348 0.004081 -0.000408 -0.198092
NORM 1.000002 0.999999 0.999999 0.999999
< R > 0.101719 0.304233 0.767429 2.311052
< R2 > 0.018958 0.109455 0.671040 6.154924
< 1/R > 12.778135 4.592915 1.784110 0.562537
< 1/R**2 > 225.421213 46.277659 9.655767 1.138940
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 19.962723 0.185000 0.002695
2 3d 12.242376 0.566065 -0.801759
3 3d 8.692490 0.170004 0.264298
4 3d 27.743674 0.019223 -0.006653
5 4d 15.952105 0.104114 0.237580
6 4d 6.060008 0.050135 0.583324
7 4d 4.099328 -0.047020 0.403015
8 4d 2.586547 -0.006577 0.046825
NORM 1.000001 1.000000
< R > 0.280564 0.876806
< R2 > 0.093838 0.895511
< 1/R > 4.318265 1.502160
< 1/R**2 > 23.295030 4.095311

***** TESTING *****

1.0 - <1s 1s> = 0.1846E-05

1.0 - <2s 2s> = -0.1497E-05

1.0 - <3s 3s> = 0.5314E-06

1.0 - <4s 4s> = 0.9933E-06

1.0 - <2p 2p> = -0.1542E-05

1.0 - <3p 3p> = 0.5907E-06

1.0 - <4p 4p> = 0.1181E-05

1.0 - <3d 3d> = -0.1490E-05

1.0 - <4d 4d> = -0.2357E-06

1.0 - <5s 5s> = -0.3411E-06

1.0 - <5p 5p> = 0.1458E-05

<1s 2s> = 0.4331E-01

<1s 3s> = 0.1783E-02

<2s 3s> = -0.9528E-03

<1s 4s> = -0.4601E-02

<2s 4s> = -0.2458E-03

<3s 4s> = -0.8247E-02

<2p 3p> = 0.1482E-01

<2p 4p> = 0.2641E-02

<3p 4p> = 0.7072E-02

<3d 4d> = -0.1427E-01

<1s 5s> = 0.1904E-02

<2s 5s> = 0.7658E-04

<3s 5s> = -0.1600E-01

<4s 5s> = -0.6120E-02

<2p 5p> = 0.4546E-03

<3p 5p> = -0.1138E-01

<4p 5p> = -0.1813E-02

RETURN