RETURN

(2s 2 ) 1 S       Z= 4       Be 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 5.766650 0.288390 -0.020190
2 1s 3.711620 0.466440 -0.158690
3 2s 4.454750 0.247930 -0.035060
4 2s 1.291790 0.003930 0.388190
5 2s 0.855430 0.008490 0.685490
6 3s 9.967720 -0.001130 0.000390
7 3s 3.716380 0.050310 -0.059870
NORM 0.999995 0.999998
< R > 0.417305 2.646666
< R2 > 0.237483 8.419732
< 1/R > 3.673791 0.532031
< 1/R**2 > 27.681132 1.156919

***** TESTING *****

1.0 - <1s 1s> = 0.5281E-05

1.0 - <2s 2s> = 0.1724E-05

<1s 2s> = 0.7882E-03

RETURN