RETURN

(3d 3 4s 2 ) 4 F       Z=23       V 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
1 1s 23.743306 0.963151 -0.293130 -0.110900 0.027680
2 2s 20.289478 -0.027945 -0.144020 -0.064810 0.016320
3 2s 9.480491 -0.017305 1.014910 0.453870 -0.114850
4 3s 29.154508 0.084610 -0.010320 -0.004300 0.001210
5 3s 6.947344 0.055029 0.076280 0.086720 -0.029070
6 3s 4.913479 -0.044495 -0.004380 -0.609670 0.189040
7 3s 3.327531 0.018183 0.017520 -0.588950 0.152440
8 4s 11.289351 -0.024348 0.061390 0.091470 -0.024470
9 4s 1.955728 -0.007297 0.001750 -0.008780 -0.297190
10 4s 1.273942 0.006736 -0.000200 -0.009700 -0.533430
11 4s 0.871302 -0.003038 -0.000430 -0.008610 -0.291170
NORM 1.000001 1.000012 1.000001 0.999995
< R > 0.065381 0.308652 0.952799 3.592184
< R2 > 0.005705 0.113446 1.056867 14.988682
< 1/R > 22.935037 4.854076 1.503450 0.363458
< 1/R**2 > 1059.160060 99.693710 14.772581 0.994101
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 35.815650 0.003270 0.001060
2 2p 14.115340 0.332100 0.077320
3 2p 7.434290 0.441870 0.483850
4 2p 3.297290 0.008820 -0.869290
5 3p 11.423720 0.271220 0.020550
6 3p 2.750110 -0.001360 -0.345430
7 3p 1.723540 0.012200 -0.026060
NORM 1.000009 1.000004
< R > 0.274885 1.020954
< R2 > 0.093848 1.228412
< 1/R > 4.694220 1.347448
< 1/R**2 > 30.445395 4.073589
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 10.964480 0.017670
2 3d 5.504730 0.196560
3 3d 3.312800 0.402170
4 3d 2.007140 0.399700
5 3d 1.261560 0.142670
NORM 0.999991
< R > 1.331302
< R2 > 2.278085
< 1/R > 0.993852
< 1/R**2 > 1.350706

***** TESTING *****

1.0 - <1s 1s> = -0.1017E-05

1.0 - <2s 2s> = -0.1245E-04

1.0 - <2p 2p> = -0.9017E-05

1.0 - <3s 3s> = -0.1317E-05

1.0 - <3p 3p> = -0.4146E-05

1.0 - <4s 4s> = 0.4916E-05

1.0 - <3d 3d> = 0.9351E-05

<1s 2s> = -0.2895E-01

<1s 3s> = -0.5895E-02

<2s 3s> = -0.2498E-02

<2p 3p> = -0.2559E-02

<1s 4s> = 0.1564E-02

<2s 4s> = -0.5510E-02

<3s 4s> = 0.2286E-02

RETURN