RETURN

(4d 5 5s 2 ) 6 S       Z=43       Tc 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 43.813662 1.078814 0.360516 -0.154088 0.062490 0.014778
2 2s 37.080955 -0.499374 0.097890 -0.075153 0.031301 0.007787
3 2s 20.548466 0.183112 -0.953627 0.548105 -0.230361 -0.053891
4 3s 53.925061 0.308799 0.039838 -0.015833 0.007611 0.001135
5 3s 15.196111 -0.011808 -0.076926 -0.217054 0.070794 0.016894
6 3s 8.454366 -0.000854 0.001642 -0.828219 0.525104 0.145578
7 4s 24.032480 -0.015487 -0.164394 0.198102 -0.081909 -0.022722
8 4s 5.352477 0.000213 0.008273 0.026846 -0.688353 -0.231716
9 4s 3.682346 0.000261 -0.011560 -0.038067 -0.520417 -0.085511
10 5s 14.118931 0.000997 -0.012449 -0.188684 0.077452 0.009361
11 5s 2.415032 0.000169 0.009443 0.025565 -0.002705 0.331116
12 5s 1.532563 -0.000440 -0.009160 -0.000261 0.019880 0.547428
13 5s 0.999751 0.000210 0.004604 -0.005555 0.004851 0.274251
NORM 0.999999 1.000000 1.000000 1.000001 1.000000
< R > 0.034686 0.149683 0.413004 1.056821 3.574808
< R2 > 0.001674 0.026648 0.197066 1.262857 14.694837
< 1/R > 44.451568 10.201135 3.551753 1.287353 0.347616
< 1/R**2 > 4079.534621 451.679308 85.745162 14.543453 0.897101
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 53.779768 0.075889 -0.007368 -0.002817
2 2p 21.069533 0.302887 -0.403526 -0.149894
3 3p 42.656877 0.157128 0.011291 0.004220
4 3p 17.707442 0.498891 -0.106489 -0.039963
5 3p 10.318824 -0.367007 0.666170 0.262671
6 3p 7.728841 0.354445 0.459816 0.274818
7 4p 36.506539 0.173809 -0.004260 -0.003368
8 4p 5.351763 -0.214961 0.025726 -0.523707
9 4p 3.595432 0.169972 -0.004819 -0.583491
10 4p 2.374058 -0.068459 -0.017694 -0.077408
NORM 0.999999 0.999999 0.999999
< R > 0.131601 0.413398 1.182487
< R2 > 0.023909 0.199438 1.600491
< 1/R > 9.800042 3.354640 1.127775
< 1/R**2 > 132.242741 24.684275 3.769065
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 52.952963 0.020984 -0.203529
2 3d 21.003268 -0.349586 1.696024
3 3d 43.857727 -0.018108 0.234202
4 3d 17.157569 0.601013 -1.521757
5 4d 10.791557 0.550072 0.326912
6 4d 7.584346 0.185556 -0.547073
7 4d 35.225550 0.074217 -0.624062
8 4d 5.490700 0.070122 -0.566512
NORM 1.000001 0.999999
< R > 0.398393 1.624592
< R2 > 0.190349 3.129477
< 1/R > 3.082946 0.810102
< 1/R**2 > 12.066910 1.283788

***** TESTING *****

1.0 - <1s 1s> = 0.8910E-06

1.0 - <2s 2s> = -0.3780E-06

1.0 - <3s 3s> = 0.6110E-07

1.0 - <4s 4s> = -0.8108E-06

1.0 - <2p 2p> = 0.5044E-06

1.0 - <3p 3p> = 0.7991E-06

1.0 - <4p 4p> = 0.1089E-05

1.0 - <3d 3d> = -0.5821E-06

1.0 - <4d 4d> = 0.5437E-06

1.0 - <5s 5s> = 0.8139E-07

<1s 2s> = -0.2773E-01

<1s 3s> = -0.6605E-02

<2s 3s> = 0.1425E-02

<1s 4s> = 0.3007E-02

<2s 4s> = 0.2545E-02

<3s 4s> = 0.3872E-03

<2p 3p> = -0.1735E-02

<2p 4p> = 0.2010E-02

<3p 4p> = 0.6960E-02

<3d 4d> = -0.3090E+00

<1s 5s> = 0.7191E-03

<2s 5s> = 0.6739E-03

<3s 5s> = 0.7412E-02

<4s 5s> = 0.1119E-02

RETURN