RETURN

(3d 3 4s 2 ) 4 F       Z=26       Fe 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 26.700769 0.966647 -0.337064 0.154596
2 2s 22.724379 -0.121953 -0.133277 0.079041
3 2s 11.155871 0.124429 0.955077 -0.534910
4 3s 32.913489 0.106075 -0.021072 0.008379
5 3s 8.227960 -0.019209 0.095608 -0.086859
6 3s 5.703311 -0.048067 0.022508 0.644705
7 3s 3.840362 0.039773 0.070690 0.561712
8 4s 13.204653 0.003926 0.075759 -0.113520
9 4s 2.268718 -0.004498 -0.006606 -0.014455
10 4s 1.438693 -0.003195 -0.008833 0.009344
11 4s 0.947544 -0.005629 -0.003295 0.008652
NORM 1.000000 0.999999 1.000000
< R > 0.061537 0.279776 0.789083
< R2 > 0.006944 0.099353 0.734340
< 1/R > 25.384652 5.860886 2.055051
< 1/R**2 > 1324.851754 159.632050 34.045903
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 42.342608 0.003793 -0.001499
2 2p 16.106893 0.315195 -0.096409
3 2p 8.730615 0.481862 -0.535003
4 2p 4.097713 0.012412 0.837278
5 3p 13.401643 0.223035 -0.044120
6 3p 3.372986 0.084890 0.413007
7 3p 2.192780 -0.038914 0.007369
NORM 1.000000 1.000000
< R > 0.246602 0.836253
< R2 > 0.078171 0.832017
< 1/R > 5.320873 1.751380
< 1/R**2 > 39.435911 7.336077
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 12.747396 0.019302
2 3d 6.621091 0.233609
3 3d 3.997476 0.455503
4 3d 2.438622 0.408584
5 3d 1.493724 0.002061
NORM 1.000000
< R > 0.963269
< R2 > 1.149745
< 1/R > 1.326709
< 1/R**2 > 2.332462

***** TESTING *****

1.0 - <1s 1s> = 0.3201E-06

1.0 - <2s 2s> = 0.1024E-05

1.0 - <3s 3s> = 0.1134E-08

1.0 - <2p 2p> = -0.2460E-06

1.0 - <3p 3p> = -0.3632E-06

1.0 - <3d 3d> = -0.1831E-06

<1s 2s> = 0.1841E-02

<1s 3s> = 0.2273E-02

<2s 3s> = 0.1028E-03

<2p 3p> = -0.1640E-02

RETURN