RETURN

(3p 6 ) 1 S       Z=21       Sc 3+

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 21.729917 0.894272 -0.419819 -0.161873
2 2s 18.589849 -0.051497 -0.123269 -0.064313
3 2s 8.533341 0.219077 0.955065 0.478783
4 3s 26.686701 0.065336 -0.027176 -0.009801
5 3s 6.364644 0.032275 0.086708 0.114626
6 3s 4.409641 -0.022715 0.015049 -0.588542
7 3s 2.985278 -0.025314 0.051444 -0.623267
8 4s 10.057917 -0.024244 0.061111 0.085963
9 4s 1.734636 -0.001461 0.002936 0.017961
10 4s 1.155241 0.008541 -0.004512 -0.009205
11 4s 0.809335 -0.001492 -0.003140 -0.008694
NORM 1.000000 1.000002 1.000000
< R > 0.088267 0.341677 1.041245
< R2 > 0.013751 0.149985 1.266426
< 1/R > 19.088119 5.714704 1.607498
< 1/R**2 > 775.386098 162.479938 24.644682
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 31.215512 0.003300 -0.000995
2 2p 12.626948 0.338652 -0.092378
3 2p 6.546960 0.418353 -0.496865
4 2p 2.794023 0.031267 0.944814
5 3p 10.121762 0.274758 -0.024327
6 3p 2.366577 0.021746 0.288767
7 3p 1.454311 -0.002806 -0.020519
NORM 1.000002 1.000000
< R > 0.315199 1.124489
< R2 > 0.125759 1.485078
< 1/R > 4.144385 1.256389
< 1/R**2 > 23.922880 3.698872

***** TESTING *****

1.0 - <1s 1s> = 0.3797E-06

1.0 - <2s 2s> = -0.2274E-05

1.0 - <3s 3s> = -0.2609E-06

1.0 - <2p 2p> = -0.1581E-05

1.0 - <3p 3p> = -0.2821E-06

<1s 2s> = 0.1045E-02

<1s 3s> = -0.6119E-03

<2s 3s> = -0.1088E-02

<2p 3p> = 0.9379E-03

RETURN