RETURN

(4s 2 ) 1 S       Z=20       Ca 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 4s - electron
1 1s 17.700006 1.195187 -0.356430 -0.128010 0.033840
2 2s 24.744183 -0.141675 -0.011660 -0.007390 0.002030
3 2s 7.253725 0.002428 1.150620 0.485420 -0.130180
4 3s 21.126447 -0.085376 -0.027150 -0.014790 0.004030
5 3s 3.631601 0.041982 -0.000360 -0.638150 0.196440
6 3s 2.630220 -0.023081 0.007170 -0.432360 0.120790
7 4s 8.807900 0.008867 -0.082280 0.034700 -0.012570
8 4s 6.035327 -0.028595 0.027660 -0.067420 0.023400
9 4s 1.590348 0.009198 0.005850 -0.009370 -0.333890
10 4s 1.069085 -0.008943 0.002210 -0.010930 -0.521980
11 4s 0.781379 0.004080 0.000650 -0.007240 -0.255740
NORM 0.999999 0.999993 1.000005 0.999990
< R > 0.077106 0.363875 1.161587 4.191174
< R2 > 0.008076 0.158374 1.569999 20.257599
< 1/R > 19.685247 4.104136 1.218254 0.310592
< 1/R**2 > 784.520150 71.179146 9.553499 0.718859
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 28.892380 0.003260 -0.000980
2 2p 11.910940 0.350850 -0.081280
3 2p 6.096650 0.404550 -0.432130
4 2p 2.560540 0.011550 0.876710
5 3p 9.444500 0.294890 -0.019410
6 3p 2.178290 -0.000770 0.311560
7 3p 1.329530 0.000640 0.020160
NORM 0.999995 0.999986
< R > 0.327461 1.271746
< R2 > 0.132712 1.903056
< 1/R > 3.949437 1.071259
< 1/R**2 > 21.628726 2.571933

***** TESTING *****

1.0 - <1s 1s> = 0.1191E-05

1.0 - <2s 2s> = 0.7098E-05

1.0 - <2p 2p> = 0.5261E-05

1.0 - <3s 3s> = -0.5210E-05

1.0 - <3p 3p> = 0.1380E-04

1.0 - <4s 4s> = 0.1014E-04

<1s 2s> = 0.6639E-03

<1s 3s> = -0.2302E-02

<2s 3s> = -0.1663E-02

<2p 3p> = -0.6748E-03

<1s 4s> = 0.5422E-03

<2s 4s> = -0.1055E-01

<3s 4s> = 0.7242E-03

RETURN