RETURN

(3d 2 4s 2 ) 3 F       Z=25       Mn 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 25.689805 0.966322 -0.326776 0.139056
2 2s 21.843588 -0.105692 -0.142757 0.075477
3 2s 10.750945 0.105805 0.962020 -0.492355
4 3s 31.659300 0.099547 -0.017100 0.006781
5 3s 7.954547 -0.019100 0.096438 -0.105271
6 3s 5.481589 -0.045247 0.013349 0.636852
7 3s 3.681803 0.040171 0.044981 0.580167
8 4s 12.628546 0.005459 0.087796 -0.109528
9 4s 2.170779 -0.006717 -0.000425 -0.014617
10 4s 1.389153 -0.001650 -0.004034 0.008299
11 4s 0.921620 -0.005520 -0.001996 0.009002
NORM 1.000001 1.000001 1.000000
< R > 0.063348 0.285986 0.834890
< R2 > 0.007086 0.100278 0.814264
< 1/R > 24.495971 5.571135 1.846106
< 1/R**2 > 1229.356531 140.687051 25.951577
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 39.778899 0.003598 -0.001353
2 2p 15.469405 0.328299 -0.088945
3 2p 8.272653 0.438879 -0.521132
4 2p 3.914140 0.022013 0.824190
5 3p 12.671750 0.261094 -0.034876
6 3p 3.224576 0.027465 0.426673
7 3p 2.106692 -0.003439 0.007689
NORM 1.000000 1.000001
< R > 0.252900 0.885505
< R2 > 0.080345 0.925431
< 1/R > 5.136679 1.602415
< 1/R**2 > 36.572054 5.963391
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 12.112106 0.019753
2 3d 6.223471 0.234349
3 3d 3.747957 0.454908
4 3d 2.308594 0.409522
5 3d 1.460683 -0.002032
NORM 1.000000
< R > 1.020443
< R2 > 1.286848
< 1/R > 1.249984
< 1/R**2 > 2.068971

***** TESTING *****

1.0 - <1s 1s> = -0.1031E-05

1.0 - <2s 2s> = -0.1134E-05

1.0 - <3s 3s> = 0.4108E-06

1.0 - <2p 2p> = 0.3263E-06

1.0 - <3p 3p> = -0.7081E-06

1.0 - <3d 3d> = 0.1614E-06

<1s 2s> = 0.2078E-02

<1s 3s> = 0.2530E-02

<2s 3s> = 0.1095E-02

<2p 3p> = 0.5004E-03

RETURN