RETURN

(3d 8 4s 2 ) 3 F       Z=28       Ni 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 28.748835 0.990167 0.310280 -0.121220 0.023900
2 2s 24.518698 -0.136752 0.140180 -0.069150 0.013480
3 2s 11.700293 0.092508 -1.062760 0.507810 -0.101400
4 3s 35.274751 0.115210 0.014180 -0.006080 0.001660
5 3s 8.319515 0.021278 -0.062890 -0.027020 -0.004850
6 3s 5.893901 -0.014270 0.014830 -0.685170 0.182300
7 3s 4.043268 0.007772 -0.020780 -0.463500 0.074790
8 4s 14.133754 -0.056903 -0.037700 0.105990 -0.020910
9 4s 2.434097 -0.003682 -0.002370 0.010240 -0.295190
10 4s 1.523234 0.003267 0.001810 0.001840 -0.534080
11 4s 0.992173 -0.001478 0.001060 0.000090 -0.300840
NORM 1.000002 0.999994 1.000007 1.000003
< R > 0.054277 0.245373 0.734447 3.019726
< R2 > 0.003989 0.071623 0.622229 10.666989
< 1/R > 28.011256 6.131333 1.956475 0.420258
< 1/R**2 > 1596.573303 159.328447 25.115651 1.098956
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 46.786592 -0.004081 -0.001440
2 2p 17.582087 -0.321278 -0.076530
3 2p 9.568016 -0.484989 -0.517000
4 2p 4.591944 0.009119 0.815190
5 3p 14.656555 -0.240392 -0.030370
6 3p 3.754003 -0.017004 0.415040
7 3p 2.467500 -0.002353 0.048740
NORM 1.000000 0.999992
< R > 0.216259 0.780212
< R2 > 0.057751 0.719183
< 1/R > 5.945356 1.775413
< 1/R**2 > 48.679226 7.059265
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 13.901930 0.018100
2 3d 7.359300 0.222970
3 3d 4.462520 0.417210
4 3d 2.635520 0.377120
5 3d 1.585200 0.134780
NORM 1.000000
< R > 0.970180
< R2 > 1.231114
< 1/R > 1.378114
< 1/R**2 > 2.599646

***** TESTING *****

1.0 - <1s 1s> = -0.1557E-05

1.0 - <2s 2s> = 0.6141E-05

1.0 - <2p 2p> = 0.4257E-06

1.0 - <3s 3s> = -0.6606E-05

1.0 - <3p 3p> = 0.7562E-05

1.0 - <4s 4s> = -0.3413E-05

1.0 - <3d 3d> = 0.2669E-06

<1s 2s> = -0.3693E-02

<1s 3s> = -0.1250E-02

<2s 3s> = 0.3367E-02

<2p 3p> = -0.2859E-02

<1s 4s> = 0.2900E-03

<2s 4s> = 0.4874E-02

<3s 4s> = 0.6634E-02

RETURN