RETURN

(2p 5 ) 2 P       Z= 8       O -

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 11.404045 0.363336 -0.142587
2 1s 6.592477 0.452310 0.572062
3 3s 20.504709 0.000789 0.005412
4 2s 9.446107 0.220893 -0.157017
5 2s 3.249011 -0.014063 -0.156789
6 2s 2.161670 0.030201 -0.553580
7 2s 1.641754 -0.006566 -0.402768
NORM 0.999999 1.000000
< R > 0.199230 1.181453
< R2 > 0.053917 1.714848
< 1/R > 7.640912 1.243306
< 1/R**2 > 118.590162 6.579175
j S nl j (α j ,r) C j
nl j α j 2p- electron
1 2p 11.010706 0.003412
2 2p 4.998536 0.052229
3 2p 3.019140 0.461532
4 3p 2.155625 0.392449
5 3p 1.128731 0.287085
NORM 1.000000
< R > 1.463864
< R2 > 2.978812
< 1/R > 0.995569
< 1/R**2 > 1.533204

***** TESTING *****

1.0 - <1s 1s> = 0.1330E-05

1.0 - <2s 2s> = 0.8361E-08

1.0 - <2p 2p> = 0.2443E-06

<1s 2s> = -0.4620E-02

RETURN