RETURN

(3s 1 ) 2 S       Z=11       Na 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 3s - electron
1 1s 15.789417 0.435232 0.045230 0.011330
2 1s 9.073897 0.297070 -0.426010 -0.072320
3 2s 12.788865 0.302530 0.047610 0.011340
4 2s 4.753970 0.014490 0.349780 0.058210
5 2s 3.158586 0.000724 0.608500 0.090080
6 2s 2.418577 0.000110 0.155540 0.041170
7 3s 28.397858 0.006344 0.000710 -0.000060
8 3s 1.331796 0.012505 -0.001670 -0.183680
9 3s 0.898211 -0.025570 0.001460 -0.471100
10 3s 0.679194 0.015654 0.001150 -0.408360
NORM 1.000001 0.999998 0.999995
< R > 0.143467 0.776698 4.203389
< R2 > 0.028434 0.728383 20.655104
< 1/R > 10.609940 1.902688 0.301895
< 1/R**2 > 228.533160 15.518643 0.402010
j S nl j (α j ,r) C j
nl j α j 2p- electron
1 2p 13.617530 0.004700
2 2p 6.219040 0.158030
3 2p 3.838430 0.388560
4 2p 2.363090 0.488810
5 2p 1.531860 0.040030
NORM 1.000004
< R > 0.798263
< R2 > 0.821879
< 1/R > 1.697749
< 1/R**2 > 4.196216

***** TESTING *****

1.0 - <1s 1s> = -0.9757E-06

1.0 - <2s 2s> = 0.2253E-05

1.0 - <2p 2p> = -0.4437E-05

1.0 - <3s 3s> = 0.4818E-05

<1s 2s> = 0.2861E-03

<1s 3s> = 0.5786E-03

<2s 3s> = -0.1171E-02

RETURN