RETURN

(4p 6 ) 1 S       Z=36       Kr 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 35.250959 1.110251 -0.334800 0.138520 0.042837
2 2s 29.743117 -0.725332 -0.138590 0.076520 0.024373
3 2s 16.681504 0.753330 0.973370 -0.494640 -0.157463
4 3s 51.227273 0.208369 -0.025710 0.010470 0.003500
5 3s 12.668751 0.318704 0.131710 -0.078400 -0.026124
6 3s 8.787722 -0.154849 -0.025310 0.598530 0.211975
7 3s 6.645046 0.060870 0.015490 0.613660 0.260998
8 4s 19.847135 -0.658473 0.108120 -0.136050 -0.047397
9 4s 4.149523 -0.012872 0.013410 -0.007740 -0.500687
10 4s 2.904591 0.011925 0.001640 -0.001850 -0.521294
11 4s 2.402680 -0.005655 -0.001230 0.001890 -0.135649
NORM 0.999997 1.000008 1.000008 1.000000
< R > 0.042053 0.184019 0.523799 1.603002
< R2 > 0.002497 0.040405 0.314877 2.938914
< 1/R > 36.600289 8.245347 2.767833 0.816426
< 1/R**2 > 2752.956826 291.117818 51.027294 5.180814
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 38.028650 0.068190 -0.015273 0.001045
2 2p 14.696340 0.742690 -0.459939 -0.153076
3 3p 31.312750 0.116130 -0.009335 0.007595
4 3p 11.783220 0.024720 0.106715 0.045489
5 3p 7.497200 0.009990 0.674974 0.175200
6 3p 5.388800 0.015110 0.377688 0.129100
7 4p 25.364540 0.086680 -0.005278 0.015016
8 4p 3.521600 0.004740 0.000313 -0.391241
9 4p 2.242400 0.001140 -0.007226 -0.536036
10 4p 1.447500 0.000220 -0.012502 -0.230092
NORM 0.999998 1.000000 0.999999
< R > 0.161241 0.533493 1.962674
< R2 > 0.032220 0.333101 4.497195
< 1/R > 7.965601 2.590096 0.653910
< 1/R**2 > 87.132736 14.766092 1.129349
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 19.136260 0.017140
2 3d 10.690210 0.243540
3 3d 6.698100 0.467760
4 3d 4.421110 0.343480
5 3d 2.761530 0.031470
NORM 1.000008
< R > 0.552684
< R2 > 0.374295
< 1/R > 2.272678
< 1/R**2 > 6.695249

***** TESTING *****

1.0 - <1s 1s> = 0.2912E-05

1.0 - <2s 2s> = -0.8415E-05

1.0 - <3s 3s> = -0.7731E-05

1.0 - <4s 4s> = -0.6183E-08

1.0 - <2p 2p> = 0.2353E-05

1.0 - <3p 3p> = 0.2300E-06

1.0 - <4p 4p> = 0.1117E-05

1.0 - <3d 3d> = -0.7815E-05

<1s 2s> = -0.2665E-01

<1s 3s> = -0.1764E-01

<2s 3s> = 0.5376E-02

<1s 4s> = -0.5436E-02

<2s 4s> = -0.1543E-01

<3s 4s> = -0.2476E-02

<2p 3p> = 0.1092E-01

<2p 4p> = -0.1108E-01

<3p 4p> = 0.3837E-02

RETURN