RETURN

(3d 8 4s 2 ) 3 F       Z=32       Ge 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
1 1s 32.682163 1.005518 -0.347431 -0.150363
2 2s 27.746258 -0.243164 -0.127849 -0.076604
3 2s 14.398244 0.152357 0.957730 0.513747
4 3s 40.457574 0.166957 -0.028551 -0.010326
5 3s 10.827696 -0.169621 0.156191 0.079841
6 3s 7.448634 -0.010134 -0.052741 -0.606678
7 3s 5.096241 0.070023 0.082169 -0.597894
8 4s 17.083033 0.088162 0.078635 0.123407
9 4s 3.033852 -0.049247 -0.009154 0.004610
10 4s 2.000292 0.021374 -0.019211 -0.005885
11 4s 1.349295 0.013929 -0.005061 -0.003536
NORM 1.000001 1.000000 1.000000
< R > 0.049832 0.215934 0.616228
< R2 > 0.007883 0.060108 0.442644
< 1/R > 31.832530 7.411019 2.505537
< 1/R**2 > 2084.682228 247.961521 47.505359
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 32.772063 0.092183 -0.026105
2 2p 12.152748 0.594277 -0.408361
3 3p 25.955858 0.192361 -0.039325
4 3p 8.762175 0.121961 0.239674
5 3p 5.863835 -0.156186 0.642297
6 3p 4.096227 0.163702 0.278710
7 4p 21.900608 0.125751 -0.027062
8 4p 2.560508 -0.084054 0.006636
9 4p 1.595674 0.015611 -0.006222
10 4p 1.035654 0.035419 -0.007521
NORM 1.000000 1.000000
< R > 0.193939 0.640719
< R2 > 0.073134 0.486708
< 1/R > 6.868015 2.224591
< 1/R**2 > 65.229269 11.392767
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 16.475946 0.017896
2 3d 9.008167 0.231259
3 3d 5.659351 0.413445
4 3d 3.450780 0.425285
5 3d 2.214875 0.037770
NORM 0.999998
< R > 0.710482
< R2 > 0.630275
< 1/R > 1.807101
< 1/R**2 > 4.328322

***** TESTING *****

1.0 - <1s 1s> = -0.1155E-05

1.0 - <2s 2s> = 0.4227E-06

1.0 - <3s 3s> = -0.7293E-07

1.0 - <2p 2p> = -0.4715E-08

1.0 - <3p 3p> = -0.8659E-07

1.0 - <3d 3d> = 0.2267E-05

<1s 2s> = 0.3308E-03

<1s 3s> = 0.2124E-02

<2s 3s> = -0.1104E-02

<2p 3p> = 0.6781E-03

RETURN