RETURN

(4d 10 ) 1 S       Z=49       In 3+

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 49.905998 -1.116315 0.387279 -0.175435 0.079657
2 2s 42.727501 0.663809 0.033838 -0.042459 0.021740
3 2s 23.326754 -0.217266 -0.969374 0.553153 -0.262820
4 3s 61.635994 -0.410865 0.073924 -0.028751 0.012753
5 3s 15.413352 0.012622 -0.731140 0.199738 -0.095117
6 3s 10.502311 0.020039 0.804516 -1.590017 0.915355
7 4s 28.362796 -0.000653 0.054547 0.115846 -0.066052
8 4s 6.637111 0.000962 -0.060899 -0.040491 -0.737428
9 4s 4.599439 0.001120 0.055276 0.002779 -0.494664
10 5s 12.886211 -0.014639 -0.318881 0.330633 -0.097542
11 5s 2.999021 -0.000555 -0.034458 0.001070 -0.017573
12 5s 1.924815 0.000869 0.027555 -0.000638 0.016673
13 5s 1.254143 -0.000589 -0.012196 -0.000366 0.000034
NORM 0.999999 1.000002 1.000000 1.000000
< R > 0.030520 0.128096 0.349664 0.848902
< R2 > 0.001338 0.020037 0.141133 0.819569
< 1/R > 51.226921 12.139711 4.339266 1.687893
< 1/R**2 > 5476.356621 659.236994 136.988553 28.788287
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 50.548977 0.117232 0.027008 0.008093
2 2p 19.871698 0.564901 0.560657 -0.442520
3 3p 41.843995 0.168865 0.003639 0.052842
4 3p 12.351177 -0.100817 -0.965523 0.750457
5 3p 8.975149 -0.163010 -0.414041 0.141310
6 4p 35.062756 0.215342 0.023997 0.058151
7 4p 6.084395 0.140291 0.009553 -0.693717
8 4p 4.047412 -0.106212 -0.053056 -0.471874
9 5p 18.921518 0.230121 0.177218 -0.192331
10 5p 2.543182 0.067571 0.026239 -0.006919
11 5p 1.552987 -0.053489 0.009059 0.007778
12 5p 0.981333 0.018387 0.001206 -0.000871
NORM 1.000002 1.000002 1.000000
< R > 0.114549 0.350616 0.919812
< R2 > 0.021792 0.148765 0.970507
< 1/R > 11.325631 4.051192 1.513906
< 1/R**2 > 177.000782 36.569718 7.280258
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 27.951137 0.016420 -0.006047
2 3d 15.661687 0.397433 -0.112461
3 3d 8.425351 0.168328 -0.996359
4 3d 7.383891 0.162666 0.857250
5 4d 12.440964 0.333244 0.020534
6 4d 4.721281 0.009827 0.526348
7 4d 3.005126 0.005478 0.417257
8 4d 1.924732 0.013768 0.052991
NORM 1.000001 1.000000
< R > 0.327691 1.141320
< R2 > 0.129621 1.543616
< 1/R > 3.732748 1.179275
< 1/R**2 > 17.549789 2.656751

***** TESTING *****

1.0 - <1s 1s> = 0.6684E-06

1.0 - <2s 2s> = -0.1516E-05

1.0 - <3s 3s> = -0.6229E-07

1.0 - <4s 4s> = -0.4087E-06

1.0 - <2p 2p> = -0.1864E-05

1.0 - <3p 3p> = -0.2039E-05

1.0 - <4p 4p> = 0.1125E-06

1.0 - <3d 3d> = -0.1033E-05

1.0 - <4d 4d> = 0.4320E-06

<1s 2s> = 0.3636E-01

<1s 3s> = 0.9560E-02

<2s 3s> = -0.4326E-01

<1s 4s> = -0.7035E-02

<2s 4s> = 0.3701E-02

<3s 4s> = -0.3837E-02

<2p 3p> = 0.1425E-01

<2p 4p> = 0.4834E-04

<3p 4p> = 0.3123E-02

<3d 4d> = 0.3113E-02

RETURN