RETURN

(2p 6 ) 1 S       Z=12       Mg 2+

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 17.535608 0.385286 0.053717
2 1s 10.026225 0.388142 -0.437541
3 2s 14.215744 0.266271 0.051507
4 2s 5.178924 -0.043680 0.357462
5 2s 3.511438 0.130464 0.694682
6 2s 2.527182 -0.108721 0.058329
7 3s 29.831325 0.005128 0.000654
8 3s 1.777772 0.000166 -0.002798
9 3s 1.177825 0.054132 -0.000170
10 3s 0.829144 -0.040477 0.000094
NORM 1.000002 0.999999
< R > 0.131301 0.688708
< R2 > 0.029098 0.568267
< 1/R > 11.638297 2.113928
< 1/R**2 > 274.565147 18.547997
j S nl j (α j ,r) C j
nl j α j 2p- electron
1 2p 14.902201 0.004646
2 2p 6.807467 0.177470
3 2p 4.141046 0.419634
4 2p 2.713952 0.462519
5 2p 1.462494 0.000950
NORM 1.000000
< R > 0.680635
< R2 > 0.588275
< 1/R > 1.960536
< 1/R**2 > 5.515602

***** TESTING *****

1.0 - <1s 1s> = -0.1790E-05

1.0 - <2s 2s> = 0.8407E-06

1.0 - <2p 2p> = 0.2100E-06

<1s 2s> = -0.3761E-02

RETURN