RETURN

(5s 1 ) 2 S       Z=37       Rb 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 37.698934 1.043256 0.340030 -0.141010 0.046691 0.009714
2 2s 31.940190 -0.319367 0.128856 -0.079640 0.027137 0.006543
3 2s 16.862280 0.109639 -1.009337 0.545684 -0.187568 -0.040294
4 3s 45.354990 0.220338 0.027414 -0.010882 0.004372 0.000352
5 3s 12.092211 -0.013767 -0.080433 -0.279834 0.103355 0.023399
6 3s 6.645303 -0.007970 -0.006681 -0.752232 0.333846 0.075921
7 4s 19.915275 -0.012832 -0.103383 0.172255 -0.062626 -0.014294
8 4s 3.973113 0.002780 0.000170 0.014719 -0.585803 -0.156902
9 4s 2.609178 -0.001562 0.004140 -0.010468 -0.556324 -0.097150
10 5s 11.542685 0.008905 0.001463 -0.205767 0.081769 0.017219
11 5s 1.732915 0.000129 -0.002418 -0.003863 -0.012952 0.185189
12 5s 1.091406 0.000547 0.002430 0.000257 0.000267 0.549334
13 5s 0.729951 -0.000411 -0.001972 0.000005 -0.006880 0.391298
NORM 0.999999 0.999999 1.000001 1.000002 1.000000
< R > 0.040454 0.178100 0.504896 1.475036 5.545240
< R2 > 0.002229 0.037663 0.292909 2.476364 35.109748
< 1/R > 37.741681 8.517499 2.876896 0.892834 0.221857
< 1/R**2 > 2917.321835 311.024616 55.249171 6.376800 0.316518
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 40.644922 0.082927 -0.015130 -0.000372
2 2p 15.563740 0.506542 -0.433664 -0.162149
3 3p 32.706286 0.170661 -0.011124 0.008156
4 3p 12.761089 0.217580 0.045963 0.037210
5 3p 7.931658 -0.162482 0.701638 0.202919
6 3p 5.719898 0.140620 0.377923 0.153508
7 4p 27.080016 0.163122 -0.013780 0.011401
8 4p 3.782785 -0.079397 0.027190 -0.428734
9 4p 2.434578 0.056418 -0.039328 -0.578232
10 4p 1.644675 -0.016687 0.002448 -0.143422
NORM 1.000001 1.000001 1.000000
< R > 0.155930 0.512091 1.730714
< R2 > 0.030438 0.306247 3.453974
< 1/R > 8.229570 2.699038 0.744265
< 1/R**2 > 93.047609 16.019863 1.522674
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 19.972748 0.016172
2 3d 11.241840 0.231434
3 3d 7.172604 0.449555
4 3d 4.853395 0.357282
5 3d 3.199844 0.042824
NORM 1.000000
< R > 0.522914
< R2 > 0.333387
< 1/R > 2.390377
< 1/R**2 > 7.373458

***** TESTING *****

1.0 - <1s 1s> = 0.8266E-06

1.0 - <2s 2s> = 0.9188E-06

1.0 - <3s 3s> = -0.1118E-05

1.0 - <4s 4s> = -0.2174E-05

1.0 - <2p 2p> = -0.6592E-06

1.0 - <3p 3p> = -0.1197E-05

1.0 - <4p 4p> = -0.2767E-06

1.0 - <3d 3d> = 0.1108E-06

1.0 - <5s 5s> = 0.3705E-06

<1s 2s> = -0.1137E-01

<1s 3s> = -0.2097E-02

<2s 3s> = 0.1183E-02

<1s 4s> = 0.1091E-02

<2s 4s> = -0.2449E-03

<3s 4s> = 0.6150E-02

<2p 3p> = 0.8216E-03

<2p 4p> = -0.1490E-02

<3p 4p> = 0.6322E-02

<1s 5s> = 0.1910E-03

<2s 5s> = -0.7673E-03

<3s 5s> = -0.4338E-02

<4s 5s> = -0.4579E-02

RETURN