RETURN

(3p 1 ) 2 P       Z=13       Al 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
1 1s 18.602114 0.386530 0.052200 0.019090
2 1s 10.860322 0.412653 -0.455330 -0.118000
3 2s 15.369639 0.233808 0.049400 0.018590
4 2s 5.782062 -0.019903 0.302690 0.077270
5 2s 4.027727 0.073742 0.748600 0.125620
6 2s 2.882268 -0.064121 0.063730 0.134420
7 3s 33.550299 0.004596 0.000680 -0.000400
8 3s 2.128988 0.043541 -0.004990 -0.304150
9 3s 1.417848 -0.039615 -0.004450 -0.547530
10 3s 1.052084 0.017009 -0.003760 -0.284810
NORM 1.000002 0.999996 0.999992
< R > 0.120691 0.615415 2.596518
< R2 > 0.019887 0.452027 7.865754
< 1/R > 12.602356 2.398107 0.504433
< 1/R**2 > 322.179261 24.433569 1.367376
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 14.497780 0.016100 -0.001980
2 2p 6.656780 0.206850 -0.049500
3 2p 4.218690 0.472850 -0.058340
4 2p 3.001820 0.339600 -0.089080
5 3p 11.081920 0.023460 -0.001110
6 3p 1.678420 0.004130 0.235590
7 3p 1.078800 -0.000920 0.495540
8 3p 0.749400 -0.000430 0.358980
NORM 1.000010 1.000012
< R > 0.600104 3.431103
< R2 > 0.454764 13.985991
< 1/R > 2.207799 0.379637
< 1/R**2 > 6.938909 0.311705

***** TESTING *****

1.0 - <1s 1s> = -0.2214E-05

1.0 - <2s 2s> = 0.4463E-05

1.0 - <2p 2p> = -0.1035E-04

1.0 - <3s 3s> = 0.7542E-05

1.0 - <3p 3p> = -0.1217E-04

<1s 2s> = 0.7769E-03

<1s 3s> = -0.1655E-02

<2s 3s> = 0.6097E-03

<2p 3p> = 0.2592E-03

RETURN