RETURN

(3d 5 4s 1 ) 7 S       Z=27       Co 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 27.689962 0.989804 -0.307230 0.110019
2 2s 23.622239 -0.126272 -0.147293 0.065721
3 2s 11.447105 0.014822 1.042349 -0.454879
4 3s 34.120051 0.122331 -0.013030 0.005316
5 3s 8.324199 -0.048633 0.071885 -0.045817
6 3s 5.868419 -0.016075 -0.022461 0.667516
7 3s 3.972397 0.040433 -0.003591 0.528318
8 3s 13.716604 0.063471 0.068613 -0.103201
9 4s 2.351747 -0.016811 0.009016 -0.014808
10 4s 1.479521 -0.001537 0.005937 0.010581
11 4s 0.968921 0.000576 -0.001137 0.007653
NORM 0.999999 1.000000 1.000000
< R > 0.056721 0.252217 0.771110
< R2 > 0.005128 0.075548 0.684429
< 1/R > 26.977261 5.911985 1.798174
< 1/R**2 > 1480.553697 146.393715 19.687555
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 44.272446 -0.003898 -0.001283
2 2p 16.909284 -0.331014 -0.067351
3 2p 9.127032 -0.466387 -0.501109
4 2p 4.389584 0.016188 0.816412
5 3p 13.947870 -0.263829 -0.021123
6 3p 3.596168 0.029583 0.436924
7 3p 2.360448 -0.027761 0.016736
NORM 0.999999 1.000000
< R > 0.221579 0.810308
< R2 > 0.060232 0.766199
< 1/R > 5.762711 1.644049
< 1/R**2 > 45.523355 5.693429
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 13.390704 0.018916
2 3d 7.021847 0.231306
3 3d 4.280402 0.439073
4 3d 2.573349 0.423359
5 3d 1.556913 0.013271
NORM 1.000000
< R > 0.922210
< R2 > 1.060519
< 1/R > 1.393678
< 1/R**2 > 2.584655

***** TESTING *****

1.0 - <1s 1s> = 0.8499E-06

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

1.0 - <3s 3s> = -0.4103E-06

1.0 - <2p 2p> = 0.1308E-05

1.0 - <3p 3p> = -0.2013E-06

1.0 - <3d 3d> = 0.1809E-06

<1s 2s> = 0.7425E-02

<1s 3s> = 0.3321E-03

<2s 3s> = 0.4302E-02

<2p 3p> = -0.5192E-02

RETURN