RETURN

(4p 2 ) 3 P       Z=32       Ge 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 32.779830 1.011640 -0.323070 -0.129360 -0.030350
2 2s 27.804210 -0.220000 -0.142920 -0.074380 -0.017310
3 2s 14.401710 0.119400 0.986250 0.481490 0.114680
4 3s 40.256600 0.155270 -0.020360 -0.007640 -0.002380
5 3s 10.828290 0.017190 0.125850 0.079660 0.032370
6 3s 7.445280 -0.007120 -0.035590 -0.619680 -0.191580
7 3s 5.092020 0.004010 0.031950 -0.597770 -0.149930
8 4s 17.073410 -0.062290 0.090520 0.119910 0.027560
9 4s 3.030670 -0.001440 0.004450 0.015710 0.371570
10 4s 1.999290 0.000900 -0.006760 0.005270 0.538360
11 4s 1.347490 -0.000700 -0.004120 0.000190 0.221160
NORM 1.000003 0.999987 1.000009 1.000001
< R > 0.047121 0.210624 0.615468 2.196076
< R2 > 0.003001 0.053217 0.435535 5.565406
< 1/R > 32.291343 7.175871 2.342445 0.577573
< 1/R**2 > 2127.275850 219.249013 36.234884 2.198813
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 32.726860 0.095010 -0.022910 -0.005050
2 2p 12.168450 0.581720 -0.396700 -0.076750
3 3p 26.008380 0.198420 -0.032780 -0.006100
4 3p 8.759580 0.138450 0.244450 0.054520
5 3p 5.857810 -0.199590 0.639260 0.153560
6 3p 4.084610 0.164520 0.278130 0.032220
7 4p 21.878680 0.137000 -0.020180 -0.005150
8 4p 2.554490 -0.052850 0.009710 -0.303360
9 4p 1.594610 -0.019200 -0.001150 -0.540850
10 4p 1.030120 0.045780 -0.005080 -0.279630
NORM 0.999988 1.000015 1.000007
< R > 0.189668 0.645698 2.847188
< R2 > 0.069527 0.491059 9.536277
< 1/R > 6.945992 2.144548 0.449465
< 1/R**2 > 66.382775 10.220025 0.531151
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 16.471660 0.017470
2 3d 9.034180 0.227230
3 3d 5.634910 0.420050
4 3d 3.483330 0.383460
5 3d 2.198910 0.089720
NORM 0.999981
< R > 0.724553
< R2 > 0.664001
< 1/R > 1.787774
< 1/R**2 > 4.258919

***** TESTING *****

1.0 - <1s 1s> = -0.3009E-05

1.0 - <2s 2s> = 0.1269E-04

1.0 - <3s 3s> = -0.9212E-05

1.0 - <4s 4s> = -0.7394E-06

1.0 - <2p 2p> = 0.1168E-04

1.0 - <3p 3p> = -0.1529E-04

1.0 - <4p 4p> = -0.6730E-05

1.0 - <3d 3d> = 0.1935E-04

<1s 2s> = 0.4031E-02

<1s 3s> = -0.1493E-02

<2s 3s> = -0.4579E-02

<1s 4s> = -0.7826E-03

<2s 4s> = 0.4779E-03

<3s 4s> = -0.6780E-02

<2p 3p> = 0.5068E-02

<2p 4p> = -0.1583E-02

<3p 4p> = -0.7862E-03

RETURN