RETURN

(2p 1 ) 2 P       Z= 5       B 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 7.022750 0.381920 -0.017045
2 1s 3.948300 0.420180 0.325928
3 2s 5.738610 0.237570 -0.046811
4 2s 1.543530 0.007660 -0.484161
5 2s 1.080170 0.009030 -0.518740
6 3s 12.729990 -0.001480 -0.000488
7 3s 2.764550 -0.001880 -0.072242
NORM 0.999989 1.000000
< R > 0.328268 1.974029
< R2 > 0.147138 4.702858
< 1/R > 4.660936 0.729032
< 1/R**2 > 44.383618 2.242773
j S nl j (α j ,r) C j
nl j α j 2p- electron
1 2p 5.741600 0.007690
2 2p 2.634100 0.045200
3 2p 1.834020 0.184220
4 2p 1.191930 0.394700
5 2p 0.849360 0.432770
NORM 0.999993
< R > 2.204577
< R2 > 6.145427
< 1/R > 0.605107
< 1/R**2 > 0.530183

***** TESTING *****

1.0 - <1s 1s> = 0.1053E-04

1.0 - <2s 2s> = 0.3870E-06

1.0 - <2p 2p> = 0.7140E-05

<1s 2s> = -0.1417E-02

RETURN