RETURN

(2p 2 ) 3 P       Z= 6       C 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
1 1s 8.568164 0.363018 0.075015
2 1s 4.885374 0.442181 -0.456424
3 3s 15.468279 0.000175 -0.000780
4 2s 6.990001 0.232866 0.100710
5 2s 2.263838 0.004986 0.403959
6 2s 1.475402 0.006590 0.616428
7 2s 1.164077 -0.013549 0.068325
NORM 1.000000 0.999999
< R > 0.268367 1.527224
< R2 > 0.097360 2.787457
< 1/R > 5.668962 0.925703
< 1/R**2 > 65.390780 3.431073
j S nl j (α j ,r) C j
nl j α j 2p- electron
1 2p 7.040719 0.008896
2 2p 3.225130 0.062873
3 2p 2.103324 0.270040
4 2p 1.445290 0.544698
5 3p 1.240812 0.190771
NORM 1.000000
< R > 1.667112
< R2 > 3.503574
< 1/R > 0.796552
< 1/R**2 > 0.912947

***** TESTING *****

1.0 - <1s 1s> = 0.4508E-06

1.0 - <2s 2s> = 0.1095E-05

1.0 - <2p 2p> = 0.5998E-07

<1s 2s> = -0.2101E-02

RETURN