RETURN

(4d 8 5s 1 ) 4 F       Z=45       Rh 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 45.837291 1.086972 0.373231 -0.168242 0.073809 -0.015347
2 2s 38.820676 -0.561844 0.085810 -0.077251 0.031843 -0.007243
3 2s 21.791335 0.233024 -0.940527 0.554535 -0.254106 0.055731
4 3s 56.510785 0.334186 0.047946 -0.011294 0.010148 -0.002126
5 3s 16.296267 0.002638 -0.108325 -0.204435 0.060020 -0.009764
6 3s 9.050562 -0.001371 -0.026243 -0.968415 0.578897 -0.157676
7 4s 25.442645 -0.046473 -0.135211 0.239321 -0.088582 0.019914
8 4s 5.790977 0.000107 0.006392 0.065990 -0.710813 0.244162
9 4s 3.933502 0.002048 0.003720 -0.088309 -0.504984 0.078485
10 5s 14.986209 -0.005726 -0.003910 -0.079947 0.083489 -0.011085
11 5s 2.573925 -0.000828 0.000757 0.008038 -0.011143 -0.306717
12 5s 1.576807 0.000859 -0.001189 0.015338 0.002789 -0.547740
13 5s 1.003257 -0.000401 0.000575 0.004356 -0.002744 -0.302638
NORM 1.000000 1.000002 0.999999 1.000000 1.000000
< R > 0.033309 0.143694 0.393897 0.982557 3.515412
< R2 > 0.001555 0.024706 0.185814 1.100103 14.340458
< 1/R > 46.513449 10.892979 3.884777 1.452679 0.360755
< 1/R**2 > 4488.471672 530.697897 109.832292 21.402678 1.034676
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 57.215319 0.051863 -0.009427 0.000284
2 2p 22.405781 0.503621 -0.400195 -0.204262
3 3p 47.062457 0.084682 0.007906 0.014676
4 3p 18.427163 0.326241 -0.123781 -0.033626
5 3p 10.673261 -0.049155 0.682069 0.270774
6 3p 8.160077 0.038754 0.432693 0.326403
7 4p 37.964753 0.132787 -0.010790 0.011957
8 4p 5.674938 0.026805 0.035208 -0.549962
9 4p 3.767668 -0.059015 0.020842 -0.576722
10 4p 2.450321 0.038015 -0.022238 -0.081154
NORM 0.999999 1.000000 0.999999
< R > 0.126126 0.391313 1.085856
< R2 > 0.020962 0.180116 1.358593
< 1/R > 10.242323 3.620359 1.275209
< 1/R**2 > 144.893303 29.377801 5.203663
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 24.936435 0.017023 0.004700
2 3d 13.887028 0.414277 0.122576
3 3d 6.789708 0.283621 0.234812
4 3d 4.380791 0.020669 -0.448750
5 4d 10.787722 0.360499 0.083250
6 4d 3.222060 -0.004348 -0.448348
7 4d 2.025152 -0.005506 -0.315127
8 4d 1.297404 -0.001126 -0.097886
NORM 0.999999 0.999999
< R > 0.369299 1.551301
< R2 > 0.162763 2.957824
< 1/R > 3.309860 0.870259
< 1/R**2 > 13.833117 1.443377

***** TESTING *****

1.0 - <1s 1s> = -0.1296E-06

1.0 - <2s 2s> = -0.1930E-05

1.0 - <3s 3s> = 0.5406E-06

1.0 - <4s 4s> = 0.3424E-06

1.0 - <2p 2p> = 0.8544E-06

1.0 - <3p 3p> = 0.9336E-07

1.0 - <4p 4p> = 0.6394E-06

1.0 - <3d 3d> = 0.1155E-05

1.0 - <4d 4d> = 0.8331E-06

1.0 - <5s 5s> = 0.4483E-06

<1s 2s> = -0.2224E-01

<1s 3s> = -0.5162E-02

<2s 3s> = 0.1423E-02

<1s 4s> = 0.2725E-02

<2s 4s> = -0.7682E-03

<3s 4s> = 0.8257E-02

<2p 3p> = -0.3287E-03

<2p 4p> = -0.5411E-03

<3p 4p> = 0.6902E-02

<3d 4d> = 0.5666E-02

<1s 5s> = -0.7332E-03

<2s 5s> = 0.4778E-03

<3s 5s> = -0.1335E-01

<4s 5s> = 0.9205E-03

RETURN