RETURN

(3d 5 4s 2 ) 6 S       Z=27       Co 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 27.695334 0.971493 -0.337646 0.166293
2 2s 23.623873 -0.128807 -0.127432 0.081022
3 2s 11.447698 0.061138 0.969244 -0.582665
4 3s 34.113502 0.118223 -0.021602 0.009571
5 3s 8.324531 -0.084362 0.079078 -0.047719
6 3s 5.869146 -0.012054 0.050979 0.645556
7 3s 3.973265 0.053207 0.075354 0.532985
8 3s 13.716991 0.088722 0.049422 -0.113043
9 4s 2.352218 -0.025129 -0.001382 -0.000236
10 4s 1.479776 0.003534 -0.004430 0.002188
11 4s 0.968953 0.007237 -0.005076 0.003289
NORM 1.000001 1.000001 0.999999
< R > 0.059363 0.274622 0.752105
< R2 > 0.006606 0.097073 0.672891
< 1/R > 26.381716 6.050516 2.250831
< 1/R**2 > 1432.815203 172.101950 41.964191
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 44.271155 -0.003706 -0.001711
2 2p 16.911176 -0.319116 -0.105073
3 2p 9.133175 -0.415245 -0.539280
4 2p 4.387634 -0.064403 0.795600
5 3p 13.952273 -0.255812 -0.055706
6 3p 3.596363 -0.051119 0.430423
7 3p 2.362672 0.001198 0.041635
NORM 1.000000 0.999999
< R > 0.241439 0.802277
< R2 > 0.076687 0.775431
< 1/R > 5.498601 1.886991
< 1/R**2 > 42.338792 8.740253
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 13.390937 0.018040
2 3d 7.016882 0.216820
3 3d 4.307871 0.405044
4 3d 2.526033 0.424427
5 3d 1.568105 0.089795
NORM 1.000001
< R > 0.997869
< R2 > 1.276097
< 1/R > 1.320823
< 1/R**2 > 2.369728

***** TESTING *****

1.0 - <1s 1s> = -0.8782E-06

1.0 - <2s 2s> = -0.1477E-05

1.0 - <3s 3s> = 0.1091E-05

1.0 - <2p 2p> = 0.2991E-06

1.0 - <3p 3p> = 0.7432E-06

1.0 - <3d 3d> = -0.8569E-06

<1s 2s> = -0.4115E-03

<1s 3s> = 0.6133E-02

<2s 3s> = 0.7686E-04

<2p 3p> = -0.2863E-03

RETURN