RETURN

(4d 1 5s 2 ) 2 D       Z=39       Y 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 5s - electron
1 1s 39.769073 1.053885 0.345781 0.145312 0.053925 0.011059
2 2s 33.602375 -0.388923 0.124826 0.081255 0.030695 0.006634
3 2s 18.380268 0.151634 -0.971107 -0.535252 -0.206424 -0.041916
4 3s 48.746829 0.248671 0.031910 0.012552 0.006062 0.000694
5 3s 13.345715 -0.014399 -0.088263 0.231588 0.085838 0.019068
6 3s 7.285881 -0.006016 -0.007108 0.799377 0.416414 0.097368
7 4s 21.383196 -0.017611 -0.141970 -0.190543 -0.073362 -0.017770
8 4s 4.449626 0.002006 0.010375 -0.013488 -0.621512 -0.178295
9 4s 3.049931 -0.001162 -0.013790 0.013364 -0.553429 -0.093470
10 5s 12.561388 0.006913 -0.002260 0.196013 0.086105 0.012632
11 5s 2.006046 0.001350 0.011418 0.003900 0.006818 0.311985
12 5s 1.319031 -0.001625 -0.010684 -0.000965 0.034593 0.548546
13 5s 0.888574 0.000830 0.005121 -0.000289 0.016925 0.281058
NORM 1.000000 1.000000 1.000000 1.000001 0.999999
< R > 0.038370 0.167641 0.470177 1.271094 4.229982
< R2 > 0.002025 0.033511 0.253918 1.844056 20.345642
< 1/R > 39.944085 9.068987 3.099123 1.050883 0.283946
< 1/R**2 > 3277.691410 354.047161 64.484275 9.232956 0.451676
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 45.952928 0.089632 -0.003059 0.001694
2 2p 17.891137 0.267030 -0.475300 -0.181714
3 3p 36.050546 0.206001 0.021941 0.015048
4 3p 15.046708 0.464785 -0.021625 0.004893
5 3p 8.934838 -0.355601 0.656676 0.230543
6 3p 6.490804 0.324179 0.451486 0.210644
7 4p 30.788772 0.198213 0.018549 0.015779
8 4p 4.357830 -0.202377 0.011943 -0.474887
9 4p 2.891683 0.160461 -0.003468 -0.601605
10 4p 1.891622 -0.061475 -0.018659 -0.079858
NORM 1.000003 1.000001 0.999999
< R > 0.147635 0.474832 1.464529
< R2 > 0.030573 0.263858 2.455731
< 1/R > 8.748646 2.915301 0.892518
< 1/R**2 > 105.324811 18.666823 2.284685
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 20.999571 0.016930 -0.003871
2 3d 11.904200 0.256067 -0.054268
3 3d 7.290766 0.598635 -0.238907
4 3d 4.599994 0.132136 0.509046
5 4d 5.789388 0.085476 -0.362750
6 4d 2.713436 0.006149 0.386478
7 4d 1.637297 -0.002700 0.473479
8 4d 0.999300 -0.000938 0.233927
NORM 1.000002 0.999999
< R > 0.472689 2.499737
< R2 > 0.270362 7.690536
< 1/R > 2.623817 0.533757
< 1/R**2 > 8.817346 0.546379

***** TESTING *****

1.0 - <1s 1s> = 0.1254E-06

1.0 - <2s 2s> = -0.1483E-06

1.0 - <3s 3s> = 0.3205E-06

1.0 - <4s 4s> = -0.7070E-06

1.0 - <2p 2p> = -0.3331E-05

1.0 - <3p 3p> = -0.1183E-05

1.0 - <4p 4p> = 0.7419E-06

1.0 - <3d 3d> = -0.1978E-05

1.0 - <4d 4d> = 0.6890E-06

1.0 - <5s 5s> = 0.1018E-05

<1s 2s> = -0.1888E-01

<1s 3s> = 0.2996E-02

<2s 3s> = -0.1533E-02

<1s 4s> = 0.1407E-02

<2s 4s> = 0.3304E-02

<3s 4s> = -0.4637E-02

<2p 3p> = -0.6473E-03

<2p 4p> = 0.5994E-03

<3p 4p> = 0.5924E-02

<3d 4d> = 0.6438E-03

<1s 5s> = 0.3466E-03

<2s 5s> = 0.7496E-03

<3s 5s> = 0.3207E-02

<4s 5s> = -0.5216E-03

RETURN