RETURN

(3p 6 ) 1 S       Z=19       K +

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 16.965141 1.178813 -0.346688 -0.111905
2 2s 23.763659 -0.131639 -0.013843 -0.007060
3 2s 6.772065 -0.018361 1.149426 0.446364
4 3s 20.431852 -0.066003 -0.029151 -0.014116
5 3s 4.011575 -0.058911 -0.025163 -0.405839
6 3s 2.411648 -0.048231 -0.207933 -0.565157
7 4s 8.441608 0.040579 -0.050761 0.033094
8 4s 3.796479 0.080631 0.190240 -0.184160
9 4s 1.431995 0.019215 0.056837 -0.006939
10 4s 0.946716 -0.018535 -0.001370 0.003138
11 4s 0.664891 0.008825 -0.006906 0.000086
NORM 1.000000 1.000000 1.000000
< R > 0.081184 0.384882 1.272493
< R2 > 0.009344 0.184010 1.867465
< 1/R > 18.685280 3.869542 1.074759
< 1/R**2 > 706.978788 62.796626 6.922892
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 26.205788 0.003634 -0.000914
2 2p 11.083578 0.370450 -0.073406
3 2p 5.608956 0.385738 -0.387134
4 2p 2.437327 -0.006989 0.769926
5 3p 8.727741 0.308711 -0.014049
6 3p 1.970277 -0.012703 0.413547
7 3p 1.318452 -0.001601 0.026142
NORM 0.999999 0.999999
< R > 0.345713 1.433413
< R2 > 0.147342 2.418203
< 1/R > 3.729179 0.923724
< 1/R**2 > 19.256245 1.814462

***** TESTING *****

1.0 - <1s 1s> = -0.4031E-06

1.0 - <2s 2s> = 0.3844E-06

1.0 - <3s 3s> = -0.4863E-06

1.0 - <2p 2p> = 0.1387E-05

1.0 - <3p 3p> = 0.1151E-05

<1s 2s> = -0.1166E-02

<1s 3s> = -0.1142E-02

<2s 3s> = 0.1073E-01

<2p 3p> = -0.2509E-02

RETURN