RETURN

(2p 6 ) 1 S       Z= 9       F -

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 12.685185 0.374803 0.049660
2 1s 7.404568 0.444696 -0.419455
3 3s 23.250316 0.000012 0.000366
4 2s 10.658113 0.214786 0.058006
5 2s 3.754902 -0.013174 0.360796
6 2s 2.501227 0.030490 0.467811
7 2s 1.858253 0.002503 0.294852
NORM 1.000001 0.999999
< R > 0.177478 1.031644
< R2 > 0.043356 1.310411
< 1/R > 8.608201 1.451188
< 1/R**2 > 150.623306 9.273427
j S nl j (α j ,r) C j
nl j α j 2p- electron
1 2p 11.010582 0.005128
2 2p 4.997237 0.118019
3 2p 3.009369 0.504254
4 3p 2.182749 0.340573
5 3p 1.205178 0.220082
NORM 1.000000
< R > 1.253073
< R2 > 2.190519
< 1/R > 1.162767
< 1/R**2 > 2.085991

***** TESTING *****

1.0 - <1s 1s> = -0.1244E-05

1.0 - <2s 2s> = 0.1162E-05

1.0 - <2p 2p> = -0.1711E-06

<1s 2s> = 0.5701E-02

RETURN