RETURN

(3d 6 4s 2 ) 5 D       Z=28       Ni 2+

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 28.720850 0.948826 0.394832 -0.200092
2 2s 24.506493 -0.156878 0.102437 -0.076394
3 2s 11.699435 0.218270 -0.967485 0.631449
4 3s 35.319916 0.115589 0.035820 -0.016253
5 3s 8.320309 -0.027988 -0.098193 -0.016894
6 3s 5.894947 -0.024453 -0.032388 -0.673901
7 3s 4.043659 0.010622 -0.107430 -0.459326
8 4s 14.131595 -0.013543 -0.021046 0.110569
9 4s 2.434236 -0.018134 0.009143 -0.000321
10 4s 1.523215 0.004274 0.015048 -0.000346
11 4s 0.992175 0.001331 0.004479 -0.000427
NORM 1.000001 1.000001 1.000000
< R > 0.061309 0.267419 0.711503
< R2 > 0.006306 0.098135 0.608217
< 1/R > 26.487467 6.983665 2.615572
< 1/R**2 > 1473.317140 244.659543 63.270356
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 46.789021 -0.003918 -0.001878
2 2p 17.570111 -0.309763 -0.111934
3 2p 9.573673 -0.437097 -0.551591
4 2p 4.590408 -0.067343 0.802852
5 3p 14.668629 -0.231103 -0.063944
6 3p 3.756992 -0.081634 0.420816
7 3p 2.469077 0.014433 0.042442
NORM 1.000000 0.999999
< R > 0.236748 0.759113
< R2 > 0.075167 0.700012
< 1/R > 5.670074 2.051710
< 1/R**2 > 45.275439 10.473433
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 13.903898 0.018554
2 3d 7.343592 0.225195
3 3d 4.482674 0.414183
4 3d 2.601411 0.414327
5 3d 1.617926 0.084737
NORM 0.999998
< R > 0.948850
< R2 > 1.158093
< 1/R > 1.393103
< 1/R**2 > 2.639839

***** TESTING *****

1.0 - <1s 1s> = -0.1149E-05

1.0 - <2s 2s> = -0.5418E-06

1.0 - <3s 3s> = 0.2688E-06

1.0 - <2p 2p> = -0.3742E-06

1.0 - <3p 3p> = 0.9728E-06

1.0 - <3d 3d> = 0.1668E-05

<1s 2s> = 0.1158E-02

<1s 3s> = 0.5399E-02

<2s 3s> = 0.4223E-03

<2p 3p> = 0.4048E-03

RETURN