RETURN

(3d 5 4s 2 ) 6 S       Z=25       Mn 0

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 4s - electron
1 1s 25.721834 0.972801 -0.300680 0.114570 0.025850
2 2s 21.853820 -0.062024 -0.151470 0.076020 0.016330
3 2s 10.752333 0.045828 0.985600 -0.452540 -0.102200
4 3s 31.614345 0.079513 -0.012000 0.001660 0.000270
5 3s 7.953731 0.033882 0.093490 -0.101860 -0.028450
6 3s 5.480189 -0.019707 -0.004170 0.625740 0.179140
7 3s 3.682092 0.010584 0.016910 0.581930 0.133830
8 4s 12.629898 -0.048232 0.092220 -0.100710 -0.028110
9 4s 2.170771 -0.005387 0.003050 0.007220 -0.281750
10 4s 1.389108 0.005113 0.000460 0.003140 -0.533210
11 4s 0.921606 -0.002376 -0.000150 0.002960 -0.310990
NORM 0.999999 1.000019 0.999991 1.000004
< R > 0.060640 0.280012 0.852004 3.346667
< R2 > 0.004953 0.093362 0.840715 13.049264
< 1/R > 24.916587 5.361571 1.683743 0.385689
< 1/R**2 > 1256.032754 121.708065 18.454576 1.026646
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 39.773080 0.003550 0.001230
2 2p 15.498700 0.332840 0.078180
3 2p 8.270370 0.435770 0.501330
4 2p 3.914740 0.012810 -0.803410
5 3p 12.653940 0.272500 0.025830
6 3p 3.224500 -0.006660 -0.416080
7 3p 2.105980 0.016840 -0.046520
NORM 1.000009 1.000010
< R > 0.248234 0.908896
< R2 > 0.076522 0.975010
< 1/R > 5.191788 1.520106
< 1/R**2 > 37.183638 5.187178
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 12.111090 0.018350
2 3d 6.227470 0.212440
3 3d 3.765440 0.415530
4 3d 2.276360 0.385430
5 3d 1.425270 0.125750
NORM 1.000008
< R > 1.136824
< R2 > 1.662397
< 1/R > 1.161752
< 1/R**2 > 1.836650

***** TESTING *****

1.0 - <1s 1s> = 0.7782E-06

1.0 - <2s 2s> = -0.1865E-04

1.0 - <2p 2p> = -0.9422E-05

1.0 - <3s 3s> = 0.9238E-05

1.0 - <3p 3p> = -0.9752E-05

1.0 - <4s 4s> = -0.4382E-05

1.0 - <3d 3d> = -0.8455E-05

<1s 2s> = -0.1028E-01

<1s 3s> = 0.3558E-02

<2s 3s> = 0.3052E-02

<2p 3p> = -0.2880E-02

<1s 4s> = 0.2614E-04

<2s 4s> = -0.7483E-02

<3s 4s> = -0.1005E-02

RETURN