RETURN

(3d 6 4s 2 ) 5 D       Z=26       Fe 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 26.733520 0.979867 -0.304003 0.117289 0.025695
2 2s 22.735650 -0.101240 -0.148443 0.070408 0.015270
3 2s 11.157480 0.077520 0.998634 -0.461960 -0.101936
4 3s 32.869670 0.096690 -0.013148 0.005098 0.001471
5 3s 8.227090 0.034980 0.090178 -0.077110 -0.028579
6 3s 5.701970 -0.019800 -0.011523 0.636882 0.180214
7 3s 3.840580 0.009940 0.021227 0.565836 0.119361
8 4s 13.206350 -0.062420 0.084607 -0.107495 -0.022991
9 4s 2.268600 -0.004740 0.000314 -0.000343 -0.285227
10 4s 1.438630 0.004360 -0.002177 0.002728 -0.536533
11 4s 0.947530 -0.001990 -0.001122 0.003742 -0.306484
NORM 1.000000 1.000000 0.999999 0.999999
< R > 0.058509 0.267314 0.808568 3.222397
< R2 > 0.004627 0.085035 0.756019 12.113870
< 1/R > 25.925961 5.616721 1.773769 0.398574
< 1/R**2 > 1364.797894 133.509968 20.563230 1.086768
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 42.328980 0.003817 0.001274
2 2p 16.140729 0.322259 0.076649
3 2p 8.719466 0.494804 0.507928
4 2p 4.098303 -0.020901 -0.824261
5 3p 13.386844 0.234972 0.026310
6 3p 3.369292 0.036566 -0.401458
7 3p 2.192874 -0.013667 -0.041994
NORM 1.000000 1.000000
< R > 0.236424 0.860917
< R2 > 0.069044 0.874970
< 1/R > 5.443423 1.605883
< 1/R**2 > 40.846524 5.780870
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 12.746986 0.018030
2 3d 6.625397 0.214103
3 3d 4.019248 0.412689
4 3d 2.405056 0.384281
5 3d 1.474486 0.134867
NORM 1.000001
< R > 1.079022
< R2 > 1.509732
< 1/R > 1.231695
< 1/R**2 > 2.071790

***** TESTING *****

1.0 - <1s 1s> = -0.3388E-06

1.0 - <2s 2s> = 0.4260E-06

1.0 - <2p 2p> = 0.4541E-06

1.0 - <3s 3s> = 0.1318E-05

1.0 - <3p 3p> = 0.3818E-06

1.0 - <4s 4s> = 0.1017E-05

1.0 - <3d 3d> = -0.9706E-06

<1s 2s> = -0.2167E-02

<1s 3s> = 0.1555E-02

<2s 3s> = 0.2783E-02

<2p 3p> = -0.1587E-02

<1s 4s> = 0.3377E-03

<2s 4s> = -0.2793E-02

<3s 4s> = -0.4746E-02

RETURN