RETURN

(3d 10 4s 2 ) 1 S       Z=30       Zn 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 30.733754 0.997196 0.317480 -0.122250 0.021120
2 2s 26.059110 -0.151697 0.145620 -0.087950 0.012250
3 2s 13.253869 0.117199 -0.997660 0.488640 -0.082190
4 3s 37.739913 0.104826 0.017670 0.000840 0.001700
5 3s 9.860134 0.040846 -0.108390 0.049370 -0.021590
6 3s 6.634244 -0.023948 0.034910 -0.683510 0.161210
7 3s 4.468425 0.009317 -0.039230 -0.511680 0.072980
8 4s 15.626820 -0.075564 -0.088650 0.112980 -0.018140
9 4s 2.639627 -0.003844 0.006630 0.006900 -0.287510
10 4s 1.627891 0.003372 0.010700 0.019360 -0.536320
11 4s 1.041942 -0.001557 0.003690 0.012060 -0.310300
NORM 0.999999 1.000006 0.999994 0.999988
< R > 0.050731 0.227261 0.674370 2.853002
< R2 > 0.003508 0.063456 0.530066 9.546358
< 1/R > 30.071136 6.650791 2.134524 0.437831
< 1/R**2 > 1842.236209 187.886286 29.523294 1.011565
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 51.337960 -0.004260 -0.001640
2 2p 19.117090 -0.323270 -0.077110
3 2p 10.427730 -0.446940 -0.516140
4 2p 5.004600 -0.019600 0.828730
5 3p 15.880360 -0.264540 -0.036350
6 3p 4.067600 0.019270 0.404550
7 3p 2.670400 -0.026200 0.048510
NORM 1.000007 0.999999
< R > 0.199362 0.714207
< R2 > 0.049412 0.603115
< 1/R > 6.449436 1.941975
< 1/R**2 > 57.246697 8.438603
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 15.037540 0.018190
2 3d 8.084710 0.229200
3 3d 4.916250 0.416700
4 3d 2.888810 0.374570
5 3d 1.701510 0.135430
NORM 0.999996
< R > 0.880155
< R2 > 1.019320
< 1/R > 1.524490
< 1/R**2 > 3.183675

***** TESTING *****

1.0 - <1s 1s> = 0.9849E-06

1.0 - <2s 2s> = -0.6479E-05

1.0 - <2p 2p> = -0.7156E-05

1.0 - <3s 3s> = 0.6435E-05

1.0 - <3p 3p> = 0.1156E-05

1.0 - <4s 4s> = 0.1184E-04

1.0 - <3d 3d> = 0.3839E-05

<1s 2s> = -0.1089E-01

<1s 3s> = 0.2131E-02

<2s 3s> = 0.3549E-02

<2p 3p> = -0.3578E-02

<1s 4s> = 0.5147E-04

<2s 4s> = -0.1110E-01

<3s 4s> = -0.7574E-04

RETURN