RETURN

(3d 3 4s 2 ) 4 F       Z=25       Mn 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 25.712769 0.964999 -0.326914 0.137771
2 2s 21.850236 -0.101975 -0.142681 0.074694
3 2s 10.751627 0.101479 0.962383 -0.487466
4 3s 31.631246 0.098716 -0.017195 0.006731
5 3s 7.954584 0.010280 0.097073 -0.098230
6 3s 5.480729 -0.043359 0.012305 0.616485
7 3s 3.682050 0.020393 0.044911 0.588451
8 4s 12.628755 -0.010765 0.087498 -0.109513
9 4s 2.170802 0.000684 0.001122 0.004272
10 4s 1.389154 0.003549 -0.003334 -0.001502
11 4s 0.921607 -0.004057 -0.001763 0.001462
NORM 1.000002 1.000000 0.999999
< R > 0.063082 0.285913 0.843811
< R2 > 0.005818 0.100157 0.831029
< 1/R > 24.496675 5.573031 1.825956
< 1/R**2 > 1229.383834 140.779755 25.483101
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 39.783672 0.003625 -0.001372
2 2p 15.445412 0.326895 -0.088516
3 2p 8.272735 0.453446 -0.504953
4 2p 3.913863 0.010341 0.796588
5 3p 12.684860 0.252269 -0.037490
6 3p 3.224429 0.042075 0.426774
7 3p 2.107379 -0.012944 0.036995
NORM 1.000000 1.000000
< R > 0.252801 0.902761
< R2 > 0.080261 0.966599
< 1/R > 5.138266 1.575377
< 1/R**2 > 36.592576 5.792229
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 12.112976 0.018698
2 3d 6.213178 0.217168
3 3d 3.775329 0.412710
4 3d 2.253888 0.428548
5 3d 1.456164 0.065446
NORM 1.000001
< R > 1.105708
< R2 > 1.546385
< 1/R > 1.179684
< 1/R**2 > 1.879090

***** TESTING *****

1.0 - <1s 1s> = -0.2140E-05

1.0 - <2s 2s> = -0.2939E-06

1.0 - <3s 3s> = 0.7261E-06

1.0 - <2p 2p> = 0.3485E-07

1.0 - <3p 3p> = 0.1416E-06

1.0 - <3d 3d> = -0.1153E-05

<1s 2s> = 0.3560E-02

<1s 3s> = -0.1344E-03

<2s 3s> = 0.1271E-02

<2p 3p> = 0.4254E-04

RETURN