RETURN

(3d 1 4s 2 ) 2 D       Z=21       Sc 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 21.743927 0.950345 -0.285580 -0.104320 0.027770
2 2s 18.593464 -0.008683 -0.142840 -0.060600 0.016360
3 2s 8.532894 0.026966 1.003780 0.427490 -0.115370
4 3s 26.665434 0.061286 -0.008920 -0.003780 0.001000
5 3s 6.363476 0.016874 0.081390 0.103100 -0.031330
6 3s 4.409241 -0.012884 -0.001780 -0.563770 0.179670
7 3s 2.984710 0.004266 0.013330 -0.628590 0.180490
8 4s 10.057848 -0.017881 0.061120 0.081110 -0.024320
9 4s 1.734333 -0.003566 0.002980 -0.013160 -0.308110
10 4s 1.155156 0.004541 0.001170 -0.011260 -0.524330
11 4s 0.809334 -0.002268 0.000180 -0.009470 -0.284170
NORM 0.999999 0.999999 1.000002 1.000003
< R > 0.072989 0.343074 1.081631 3.927515
< R2 > 0.007194 0.140257 1.363142 17.841467
< 1/R > 20.744534 4.356542 1.312785 0.333294
< 1/R**2 > 870.808097 80.271245 11.129215 0.846624
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 31.214260 0.003280 -0.000970
2 2p 12.634260 0.342700 -0.079900
3 2p 6.544400 0.427510 -0.454740
4 2p 2.794620 0.006490 0.888640
5 3p 10.117220 0.279490 -0.019570
6 3p 2.366220 -0.000100 0.310380
7 3p 1.454030 0.010960 0.021060
NORM 1.000011 1.000022
< R > 0.308046 1.170947
< R2 > 0.118017 1.613607
< 1/R > 4.197040 1.168186
< 1/R**2 > 24.393124 3.060173
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 9.855550 0.015320
2 3d 4.847770 0.157850
3 3d 2.921920 0.356490
4 3d 1.736630 0.435520
5 3d 1.053810 0.205530
NORM 1.000011
< R > 1.689208
< R2 > 3.699991
< 1/R > 0.794033
< 1/R**2 > 0.877268

***** TESTING *****

1.0 - <1s 1s> = 0.1265E-05

1.0 - <2s 2s> = 0.1244E-05

1.0 - <2p 2p> = -0.1122E-04

1.0 - <3s 3s> = -0.1559E-05

1.0 - <3p 3p> = -0.2213E-04

1.0 - <4s 4s> = -0.3033E-05

1.0 - <3d 3d> = -0.1086E-04

<1s 2s> = -0.3317E-02

<1s 3s> = -0.9784E-03

<2s 3s> = -0.2618E-02

<2p 3p> = 0.2678E-02

<1s 4s> = 0.5731E-03

<2s 4s> = -0.7710E-02

<3s 4s> = 0.1452E-02

RETURN