RETURN

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

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 28.686272 0.950697 0.394835 -0.200835
2 2s 24.490564 -0.162365 0.101726 -0.077534
3 2s 11.698274 0.223613 -0.966341 0.635840
4 3s 35.371608 0.116885 0.036254 -0.015924
5 3s 8.320732 -0.053171 -0.100504 -0.012558
6 3s 5.895397 -0.004182 -0.031785 -0.691258
7 3s 4.044118 0.007591 -0.108328 -0.450250
8 4s 14.130497 -0.007154 -0.020393 0.110001
9 4s 2.434911 -0.026498 0.013473 0.013508
10 4s 1.523315 0.015946 0.016674 -0.008699
11 4s 0.992306 0.005582 0.004586 -0.004991
NORM 0.999998 1.000001 1.000000
< R > 0.061708 0.267665 0.706028
< R2 > 0.008649 0.099210 0.598964
< 1/R > 26.488283 6.980695 2.633575
< 1/R**2 > 1473.460690 244.507541 63.819283
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 46.793688 -0.003948 -0.001880
2 2p 17.559167 -0.309194 -0.112479
3 2p 9.576351 -0.439661 -0.560318
4 2p 4.589738 -0.066821 0.818795
5 3p 14.673344 -0.228805 -0.063199
6 3p 3.758215 -0.086065 0.426827
7 3p 2.469291 0.020334 0.017701
NORM 1.000000 1.000001
< R > 0.236729 0.748590
< R2 > 0.074951 0.678142
< 1/R > 5.667497 2.074808
< 1/R**2 > 45.237551 10.651469
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 13.905655 0.019314
2 3d 7.344701 0.240014
3 3d 4.454413 0.442795
4 3d 2.651001 0.413611
5 3d 1.604972 0.014550
NORM 1.000002
< R > 0.881582
< R2 > 0.973506
< 1/R > 1.463624
< 1/R**2 > 2.858003

***** TESTING *****

1.0 - <1s 1s> = 0.1852E-05

1.0 - <2s 2s> = -0.5356E-06

1.0 - <3s 3s> = 0.4086E-06

1.0 - <2p 2p> = -0.1589E-06

1.0 - <3p 3p> = -0.9978E-06

1.0 - <3d 3d> = -0.2055E-05

<1s 2s> = 0.1860E-02

<1s 3s> = 0.4511E-02

<2s 3s> = -0.4350E-03

<2p 3p> = 0.5756E-03

RETURN