RETURN

(4d 4 5s 1 ) 6 D       Z=41       Nb 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 41.794792 1.066019 0.353051 0.149688 0.057625 0.014927
2 2s 35.334360 -0.442219 0.112281 0.078854 0.031302 0.008425
3 2s 19.480195 0.202903 -0.961528 -0.541638 -0.216045 -0.056973
4 3s 51.373526 0.265468 0.035906 0.014073 0.006257 0.001492
5 3s 14.297407 -0.051511 -0.083205 0.221585 0.077996 0.020648
6 3s 7.873063 -0.016833 -0.002322 0.820523 0.477728 0.138793
7 4s 22.700726 -0.034835 -0.154261 -0.195588 -0.079843 -0.022023
8 4s 4.883979 0.002297 0.008371 -0.023080 -0.660159 -0.237547
9 4s 3.338524 -0.000359 -0.011712 0.031629 -0.524445 -0.110430
10 5s 13.348634 0.028408 -0.007705 0.188538 0.073242 0.017396
11 5s 2.247832 -0.000364 0.008913 -0.017510 -0.008162 0.305445
12 5s 1.439587 0.000309 -0.007980 -0.004605 0.004537 0.558512
13 5s 0.952031 -0.000053 0.004026 0.002024 -0.007141 0.282847
NORM 1.000000 1.000001 1.000001 0.999999 1.000000
< R > 0.036173 0.158191 0.439971 1.167077 3.839861
< R2 > 0.001774 0.029741 0.223227 1.542332 16.905275
< 1/R > 42.246308 9.630606 3.323638 1.155805 0.327868
< 1/R**2 > 3669.385639 400.840085 74.605230 11.461699 0.839232
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 50.234257 0.069445 -0.002328 -0.000627
2 2p 19.638640 0.388868 -0.456182 -0.161773
3 3p 39.622721 0.144220 0.023924 0.009094
4 3p 16.549878 0.423313 -0.066468 -0.022409
5 3p 9.726643 -0.268421 0.629330 0.238871
6 3p 7.205714 0.253093 0.491023 0.252081
7 4p 33.845505 0.148914 0.017022 0.005275
8 4p 4.887608 -0.157305 0.010738 -0.507191
9 4p 3.265557 0.131613 0.004429 -0.575194
10 4p 2.171831 -0.055201 -0.018977 -0.089939
NORM 0.999999 0.999999 1.000002
< R > 0.138750 0.441997 1.314214
< R2 > 0.025677 0.228095 1.980387
< 1/R > 9.273381 3.134164 1.006442
< 1/R**2 > 118.310144 21.554374 2.963856
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 22.215757 0.018617 0.004077
2 3d 12.136582 0.409313 0.098351
3 3d 5.785789 0.357985 0.156446
4 3d 3.403210 -0.002242 -0.335781
5 4d 9.421973 0.310297 0.064804
6 4d 2.596749 0.007709 -0.387842
7 4d 1.652475 0.004785 -0.375248
8 4d 1.060553 -0.006476 -0.152882
NORM 1.000002 1.000000
< R > 0.431854 2.109661
< R2 > 0.224701 5.502846
< 1/R > 2.855149 0.637732
< 1/R**2 > 10.380813 0.780779

***** TESTING *****

1.0 - <1s 1s> = -0.4573E-06

1.0 - <2s 2s> = -0.7562E-06

1.0 - <3s 3s> = -0.1483E-05

1.0 - <4s 4s> = 0.1047E-05

1.0 - <2p 2p> = 0.7521E-06

1.0 - <3p 3p> = 0.1075E-05

1.0 - <4p 4p> = -0.2405E-05

1.0 - <3d 3d> = -0.1602E-05

1.0 - <4d 4d> = -0.3497E-07

1.0 - <5s 5s> = -0.8560E-07

<1s 2s> = -0.3961E-02

<1s 3s> = -0.5066E-02

<2s 3s> = -0.1488E-02

<1s 4s> = -0.1669E-02

<2s 4s> = 0.3042E-02

<3s 4s> = -0.9444E-03

<2p 3p> = -0.1097E-02

<2p 4p> = 0.6291E-03

<3p 4p> = 0.4561E-02

<3d 4d> = -0.2552E-02

<1s 5s> = -0.5202E-03

<2s 5s> = -0.2248E-03

<3s 5s> = -0.1032E-01

<4s 5s> = -0.4045E-02

RETURN