RETURN

(4d 2 5s 2 ) 3 F       Z=44       Ru 4+

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 44.781220 1.088756 0.358101 -0.153163 0.063081
2 2s 37.898411 -0.543169 0.103568 -0.073442 0.031171
3 2s 21.102430 0.184760 -0.971342 0.547145 -0.233318
4 3s 55.339177 0.337209 0.038749 -0.016472 0.007800
5 3s 15.714526 -0.098806 -0.091155 -0.217885 0.068393
6 3s 8.741401 -0.045307 -0.001345 -0.824243 0.549070
7 4s 24.703343 0.070308 -0.137956 0.199326 -0.084099
8 4s 5.578483 0.013923 0.002500 0.021778 -0.719387
9 4s 3.801035 -0.010845 -0.003342 -0.027457 -0.506807
10 5s 14.513901 0.057321 0.001289 -0.195688 0.077051
11 5s 2.519896 0.010675 0.003293 0.009151 0.022605
12 5s 1.558324 -0.020307 -0.003527 0.006321 -0.012288
13 5s 1.000901 0.026343 0.002000 0.001156 -0.010147
NORM 0.999998 0.999998 1.000001 1.000000
< R > 0.035502 0.145224 0.400556 1.010644
< R2 > 0.013510 0.024952 0.184814 1.156509
< 1/R > 45.628553 10.473113 3.633514 1.344011
< 1/R**2 > 4305.249006 474.024384 88.427379 15.474621
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 55.390043 0.045092 -0.006491 0.001396
2 2p 21.783502 0.585796 -0.407929 0.171704
3 3p 45.649526 0.065825 0.013949 -0.008857
4 3p 17.913227 0.286626 -0.108012 0.038834
5 3p 10.431749 -0.010606 0.657254 -0.268927
6 3p 7.917752 -0.025387 0.469759 -0.304061
7 4p 36.758746 0.104352 -0.000640 -0.003292
8 4p 5.419960 0.061442 0.017593 0.562489
9 4p 3.598026 -0.077930 0.010832 0.607061
10 4p 2.335116 0.044266 -0.025594 0.011624
NORM 0.999999 0.999999 1.000000
< R > 0.127507 0.401084 1.099353
< R2 > 0.021663 0.187895 1.373416
< 1/R > 10.079292 3.449259 1.214817
< 1/R**2 > 139.688897 25.999425 4.361827
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 24.184677 0.018118 0.005958
2 3d 13.379523 0.417781 0.143263
3 3d 6.500452 0.307124 0.221942
4 3d 4.044350 0.010391 -0.516953
5 4d 10.424177 0.342342 0.106461
6 4d 2.987547 -0.011567 -0.580623
7 4d 1.881672 0.013650 -0.139276
8 4d 1.218454 0.007565 0.026992
NORM 0.999999 1.000000
< R > 0.383527 1.358074
< R2 > 0.177779 2.136466
< 1/R > 3.197300 0.957061
< 1/R**2 > 12.933156 1.694226

***** TESTING *****

1.0 - <1s 1s> = 0.1953E-05

1.0 - <2s 2s> = 0.2423E-05

1.0 - <3s 3s> = -0.6231E-06

1.0 - <4s 4s> = -0.3922E-07

1.0 - <2p 2p> = 0.5644E-06

1.0 - <3p 3p> = 0.9673E-06

1.0 - <4p 4p> = -0.3728E-06

1.0 - <3d 3d> = 0.8844E-06

1.0 - <4d 4d> = 0.4684E-06

<1s 2s> = -0.3213E-01

<1s 3s> = -0.2267E-02

<2s 3s> = 0.1359E-02

<1s 4s> = 0.1651E-02

<2s 4s> = -0.3490E-03

<3s 4s> = 0.2043E-02

<2p 3p> = 0.3033E-03

<2p 4p> = -0.2188E-03

<3p 4p> = -0.5722E-02

<3d 4d> = -0.5634E-02

RETURN