RETURN

(2s 1 ) 2 S       Z= 3       Li 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 4.306910 0.141340 -0.022480
2 1s 2.457340 0.874210 -0.135790
3 2s 7.452700 -0.002210 -0.000030
4 2s 1.850400 0.006930 -0.076470
5 2s 0.766700 -0.000300 0.340530
6 2s 0.636400 0.000770 0.715690
7 3s 6.785000 -0.005290 0.000390
NORM 1.000001 0.999997
< R > 0.573055 3.873286
< R2 > 0.446706 17.735156
< 1/R > 2.685427 0.345432
< 1/R**2 > 14.892369 0.435669

***** TESTING *****

1.0 - <1s 1s> = -0.8985E-06

1.0 - <2s 2s> = 0.3404E-05

<1s 2s> = 0.2312E-04

RETURN