RETURN

(4d 5 5s 1 ) 7 S       Z=46       Pd 4+

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 46.821630 1.102891 -0.365284 -0.157867 -0.066375
2 2s 39.715420 -0.609953 -0.086690 -0.061744 -0.028630
3 2s 22.265845 0.204581 0.953316 0.520936 0.229559
4 3s 57.978596 0.376031 -0.044215 -0.018850 -0.007460
5 3s 17.179519 -0.128993 0.113551 0.054579 0.010733
6 3s 10.486283 0.067617 -0.021162 -1.043064 -0.367827
7 3s 7.603534 -0.053852 0.030915 -0.169410 -0.574137
8 4s 26.232505 0.079373 0.133107 0.154678 0.079995
9 4s 7.119442 0.021014 -0.020664 0.025537 0.682641
10 4s 4.709097 -0.002024 0.007715 -0.018713 0.747341
11 4s 3.201004 -0.000007 -0.002662 0.011749 0.050829
NORM 1.000000 1.000002 1.000000 1.000002
< R > 0.032293 0.137922 0.377017 0.938147
< R2 > 0.001464 0.022471 0.162633 0.993161
< 1/R > 47.963574 11.057737 3.870830 1.455420
< 1/R**2 > 4770.512831 531.245148 101.221757 18.459088
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 58.917390 0.060332 -0.010208 0.000316
2 2p 23.091530 0.428900 -0.376359 0.189157
3 3p 48.425193 0.104755 0.005825 -0.012846
4 3p 18.979303 0.381398 -0.131216 0.037903
5 3p 10.920177 -0.116135 0.722057 -0.283186
6 3p 8.403040 0.064958 0.407160 -0.321082
7 4p 39.287264 0.163784 -0.015306 -0.008752
8 4p 5.927055 0.021263 0.028457 0.577569
9 4p 3.921321 -0.049792 0.001368 0.612615
10 4p 2.534553 0.029078 -0.020546 0.012720
NORM 1.000000 1.000000 0.999999
< R > 0.120733 0.376897 1.016805
< R2 > 0.018531 0.165604 1.175789
< 1/R > 10.616784 3.675172 1.320084
< 1/R**2 > 155.130965 29.536033 5.178528
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 25.641706 0.017294 0.005816
2 3d 14.274858 0.416113 0.146348
3 3d 7.040042 0.285151 0.273451
4 3d 4.707911 0.019828 -0.518667
5 4d 11.163267 0.356348 0.107874
6 4d 3.399567 -0.013709 -0.599940
7 4d 2.053262 0.012059 -0.174361
8 4d 1.228623 0.006779 0.031963
NORM 1.000000 1.000000
< R > 0.356928 1.241989
< R2 > 0.153119 1.793605
< 1/R > 3.422861 1.051726
< 1/R**2 > 14.772005 2.042539

***** TESTING *****

1.0 - <1s 1s> = 0.8784E-07

1.0 - <2s 2s> = -0.2054E-05

1.0 - <3s 3s> = -0.2888E-06

1.0 - <4s 4s> = -0.1736E-05

1.0 - <2p 2p> = -0.6567E-07

1.0 - <3p 3p> = -0.1389E-06

1.0 - <4p 4p> = 0.1168E-05

1.0 - <3d 3d> = 0.2688E-07

1.0 - <4d 4d> = -0.4028E-06

<1s 2s> = 0.3535E-01

<1s 3s> = -0.3044E-02

<2s 3s> = -0.1398E-02

<1s 4s> = -0.2396E-02

<2s 4s> = -0.4953E-03

<3s 4s> = 0.1006E-02

<2p 3p> = -0.1815E-02

<2p 4p> = -0.3935E-02

<3p 4p> = -0.5966E-02

<3d 4d> = -0.3267E-02

RETURN