RETURN

(3p 6 ) 1 S       Z=20       Ca 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 3s - electron
1 1s 17.696670 1.200170 -0.355752 -0.114769
2 2s 24.829459 -0.146327 -0.012551 -0.007128
3 2s 7.255418 -0.074883 1.166368 0.447324
4 3s 21.064262 -0.060986 -0.027859 -0.014112
5 3s 3.630465 0.079365 -0.017211 -0.640888
6 3s 2.636071 0.017840 -0.010879 -0.437364
7 4s 8.829363 0.133943 -0.079457 0.037239
8 4s 6.044851 -0.153061 0.021090 -0.068144
9 4s 1.594301 -0.034021 0.001788 -0.000327
10 4s 1.074420 -0.003144 0.001104 0.001436
11 4s 0.788186 0.026704 0.000318 0.000664
NORM 0.999999 1.000001 1.000000
< R > 0.079423 0.357398 1.157094
< R2 > 0.023956 0.150533 1.533679
< 1/R > 19.705816 4.130843 1.167315
< 1/R**2 > 787.087100 71.069722 7.868646
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 28.893064 0.003297 -0.000889
2 2p 11.907270 0.354703 -0.067229
3 2p 6.095157 0.420230 -0.414281
4 2p 2.560438 -0.022622 0.880940
5 3p 9.442606 0.296266 -0.008666
6 3p 2.178786 -0.020572 0.320706
7 3p 1.329616 0.006119 -0.000382
NORM 1.000001 1.000001
< R > 0.320821 1.268048
< R2 > 0.126357 1.871632
< 1/R > 4.000480 1.027219
< 1/R**2 > 22.070909 2.160796

***** TESTING *****

1.0 - <1s 1s> = 0.5591E-06

1.0 - <2s 2s> = -0.1418E-05

1.0 - <3s 3s> = -0.6561E-08

1.0 - <2p 2p> = -0.8920E-06

1.0 - <3p 3p> = -0.1162E-05

<1s 2s> = 0.5366E-02

<1s 3s> = 0.2670E-03

<2s 3s> = 0.7898E-03

<2p 3p> = -0.7247E-03

RETURN