RETURN

(3d 8 4s 2 ) 3 F       Z=30       Zn 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 30.641653 1.007838 0.318685 -0.118240
2 2s 26.012212 -0.200914 0.143732 -0.070785
3 2s 13.251397 0.098678 -0.998489 0.461059
4 3s 37.911713 0.149185 0.018896 -0.006719
5 3s 9.861031 -0.089076 -0.120354 0.038254
6 3s 6.637211 -0.018097 0.064840 -0.665512
7 3s 4.470963 0.054392 -0.045162 -0.516326
8 4s 15.629665 0.041659 -0.094131 0.118494
9 4s 2.641223 -0.036226 0.005893 -0.002850
10 4s 1.628371 0.017494 0.005878 -0.000254
11 4s 1.042289 0.008605 -0.001257 0.000576
NORM 1.000002 1.000001 0.999999
< R > 0.051594 0.224749 0.682244
< R2 > 0.007670 0.059974 0.536722
< 1/R > 30.131228 6.678835 2.070283
< 1/R**2 > 1851.492924 188.363833 27.203271
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 51.374944 0.004520 -0.001567
2 2p 18.977141 0.319457 -0.070870
3 2p 10.419050 0.507024 -0.506136
4 2p 5.004667 -0.024917 0.824382
5 3p 15.986640 0.231352 -0.031338
6 3p 4.069197 -0.000060 0.415793
7 3p 2.673741 0.014386 0.040079
NORM 1.000001 0.999999
< R > 0.196904 0.716300
< R2 > 0.047578 0.603750
< 1/R > 6.495115 1.896637
< 1/R**2 > 57.893942 7.802172
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 15.039165 0.018611
2 3d 8.070022 0.230658
3 3d 4.937557 0.413915
4 3d 2.854288 0.405619
5 3d 1.731901 0.093797
NORM 0.999998
< R > 0.863865
< R2 > 0.967031
< 1/R > 1.537630
< 1/R**2 > 3.221747

***** TESTING *****

1.0 - <1s 1s> = -0.2237E-05

1.0 - <2s 2s> = -0.1054E-05

1.0 - <3s 3s> = 0.5128E-06

1.0 - <2p 2p> = -0.6045E-06

1.0 - <3p 3p> = 0.8104E-06

1.0 - <3d 3d> = 0.1562E-05

<1s 2s> = -0.8198E-02

<1s 3s> = 0.7321E-03

<2s 3s> = 0.6624E-02

<2p 3p> = 0.5559E-02

RETURN