RETURN

(2p 6 ) 1 S       Z=14       Si 4+

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
1 1s 19.508342 0.389887 0.057512
2 1s 11.755055 0.448218 -0.452348
3 2s 16.961415 0.198282 0.048950
4 2s 6.369393 0.010549 0.237995
5 2s 4.574846 -0.012217 0.783001
6 2s 3.371327 -0.009531 0.093069
7 2s 36.579749 -0.003458 0.000952
8 3s 2.499709 0.007335 -0.007668
9 3s 1.662754 0.001128 0.001329
10 3s 1.181353 0.004945 0.001365
NORM 1.000000 0.999999
< R > 0.110640 0.560125
< R2 > 0.016877 0.372707
< 1/R > 13.686336 2.572677
< 1/R**2 > 378.954344 26.752479
j S nl j (α j ,r) C j
nl j α j 2p- electron
1 2p 15.736590 0.015835
2 2p 7.291600 0.209050
3 2p 4.647773 0.502281
4 2p 3.396661 0.309886
5 3p 12.070624 0.022382
6 3p 2.035028 -0.016079
7 3p 1.322139 0.003411
8 3p 0.914268 0.010111
NORM 1.000001
< R > 0.530348
< R2 > 0.352917
< 1/R > 2.475436
< 1/R**2 > 8.644846

***** TESTING *****

1.0 - <1s 1s> = -0.1684E-06

1.0 - <2s 2s> = 0.6455E-06

1.0 - <2p 2p> = -0.6776E-06

<1s 2s> = -0.6639E-03

RETURN