RETURN

(3d 5 4s 1 ) 7 S       Z=26       Fe 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 26.694281 0.967085 -0.337198 0.153571
2 2s 22.722158 -0.123140 -0.133692 0.078543
3 2s 11.155691 0.126419 0.955178 -0.530980
4 3s 32.922053 0.106206 -0.020738 0.008218
5 3s 8.227994 -0.029562 0.096993 -0.080835
6 3s 5.703612 -0.048383 0.019623 0.628036
7 3s 3.840469 0.046398 0.072225 0.568062
8 4s 13.204638 0.008460 0.075846 -0.113848
9 4s 2.268793 -0.008403 -0.005998 0.001796
10 4s 1.438763 -0.003807 -0.008938 0.001144
11 4s 0.947580 -0.003952 -0.003298 0.002722
NORM 1.000000 1.000000 1.000001
< R > 0.061533 0.279690 0.795913
< R2 > 0.006798 0.099311 0.746308
< 1/R > 25.386940 5.863236 2.037608
< 1/R**2 > 1325.024779 159.719278 33.604464
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 42.338326 0.003742 -0.001499
2 2p 16.116456 0.315601 -0.095563
3 2p 8.727763 0.480330 -0.525449
4 2p 4.097840 0.012522 0.816752
5 3p 13.398278 0.224596 -0.044702
6 3p 3.372101 0.081798 0.412744
7 3p 2.192338 -0.034561 0.031712
NORM 0.999999 0.999998
< R > 0.246472 0.849776
< R2 > 0.078014 0.862855
< 1/R > 5.322962 1.727721
< 1/R**2 > 39.461776 7.175940
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 12.748961 0.018439
2 3d 6.609666 0.217897
3 3d 4.033951 0.409388
4 3d 2.377424 0.425872
5 3d 1.507701 0.077811
NORM 1.000001
< R > 1.051068
< R2 > 1.407894
< 1/R > 1.248815
< 1/R**2 > 2.114051

***** TESTING *****

1.0 - <1s 1s> = -0.1693E-06

1.0 - <2s 2s> = -0.1161E-06

1.0 - <3s 3s> = -0.7900E-06

1.0 - <2p 2p> = 0.1347E-05

1.0 - <3p 3p> = 0.1558E-05

1.0 - <3d 3d> = -0.7802E-06

<1s 2s> = 0.7317E-03

<1s 3s> = 0.2952E-02

<2s 3s> = 0.3522E-05

<2p 3p> = -0.1663E-02

RETURN