RETURN

(2p 3 ) 4 S       Z= 7       N 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 10.340860 0.309970 -0.061670
2 1s 5.907290 0.507530 0.436900
3 2s 8.382540 0.209630 -0.076450
4 2s 2.758050 0.029660 -0.374680
5 2s 1.803000 -0.076560 -0.522640
6 2s 1.484810 0.073530 -0.207040
7 3s 17.993190 0.001490 -0.000460
NORM 0.999989 1.000008
< R > 0.230320 1.329563
< R2 > 0.073530 2.144494
< 1/R > 6.637339 1.102063
< 1/R**2 > 89.700846 5.211072
j S nl j (α j ,r) C j
nl j α j 2p- electron
1 2p 8.349000 0.006430
2 2p 3.882690 0.083000
3 2p 2.592050 0.260100
4 2p 1.694550 0.418270
5 2p 1.191220 0.308360
NORM 1.000011
< R > 1.409681
< R2 > 2.547984
< 1/R > 0.957802
< 1/R**2 > 1.336902

***** TESTING *****

1.0 - <1s 1s> = 0.1088E-04

1.0 - <2s 2s> = -0.8044E-05

1.0 - <2p 2p> = -0.1129E-04

<1s 2s> = -0.4700E-02

RETURN