RETURN

(3d 7 4s 2 ) 4 F       Z=27       Co 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 27.748508 0.984548 -0.306940 0.119270 0.025000
2 2s 23.643758 -0.119816 -0.145240 0.069760 0.014450
3 2s 11.448223 0.087371 1.029880 -0.482800 -0.102090
4 3s 34.038025 0.105973 -0.013290 0.005550 0.001560
5 3s 8.323985 0.018059 0.070030 -0.043340 -0.021050
6 3s 5.867506 -0.010464 -0.000320 0.658190 0.182080
7 3s 3.972170 0.005955 0.009970 0.532200 0.101850
8 4s 13.716214 -0.051818 0.063680 -0.106150 -0.021840
9 4s 2.351635 -0.003011 0.006330 -0.003890 -0.291630
10 4s 1.479437 0.002778 0.005520 0.000320 -0.536220
11 4s 0.968895 -0.001208 -0.001030 0.002360 -0.301630
NORM 1.000000 1.000030 0.999992 1.000009
< R > 0.056427 0.256116 0.769932 3.115813
< R2 > 0.004310 0.078505 0.684623 11.342423
< 1/R > 26.949019 5.872943 1.864740 0.410281
< 1/R**2 > 1477.274714 146.071223 22.772377 1.110825
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 44.268300 -0.003820 -0.001380
2 2p 16.927540 -0.328950 -0.077640
3 2p 9.129510 -0.442170 -0.511610
4 2p 4.389640 -0.014030 0.804740
5 3p 13.937880 -0.267750 -0.029920
6 3p 3.595550 0.010610 0.420380
7 3p 2.360680 -0.020530 0.051400
NORM 0.999988 1.000009
< R > 0.226090 0.818514
< R2 > 0.063489 0.791295
< 1/R > 5.693404 1.691008
< 1/R**2 > 44.661261 6.406960
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 13.389260 0.017710
2 3d 7.030930 0.213700
3 3d 4.292400 0.408020
4 3d 2.555270 0.387610
5 3d 1.535170 0.140580
NORM 0.999993
< R > 1.021975
< R2 > 1.361063
< 1/R > 1.304924
< 1/R**2 > 2.328802

***** TESTING *****

1.0 - <1s 1s> = -0.1913E-06

1.0 - <2s 2s> = -0.2961E-04

1.0 - <2p 2p> = 0.1156E-04

1.0 - <3s 3s> = 0.7877E-05

1.0 - <3p 3p> = -0.9346E-05

1.0 - <4s 4s> = -0.8988E-05

1.0 - <3d 3d> = 0.6799E-05

<1s 2s> = 0.4396E-02

<1s 3s> = 0.1128E-02

<2s 3s> = 0.3559E-02

<2p 3p> = -0.3409E-02

<1s 4s> = 0.2257E-03

<2s 4s> = -0.1354E-01

<3s 4s> = -0.5340E-02

RETURN