RETURN

(4d 10 ) 1 S       Z=50       Sn 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 50.939971 -1.117164 0.400113 -0.187839 0.090897
2 2s 43.643408 0.697491 0.008747 -0.033942 0.019770
3 2s 23.759688 -0.232643 -0.965163 0.567739 -0.288849
4 3s 63.222094 -0.430071 0.089351 -0.033901 0.015510
5 3s 15.300297 -0.007955 -0.828818 0.256182 -0.112014
6 3s 10.785656 0.077298 0.875219 -1.662300 0.991915
7 4s 29.009180 -0.019213 0.078837 0.112645 -0.072687
8 4s 6.928148 0.003614 -0.147517 -0.066723 -0.720233
9 4s 4.852646 0.000444 0.112970 -0.003321 -0.517710
10 5s 13.152381 -0.048175 -0.265011 0.376165 -0.109338
11 5s 3.175683 0.000600 -0.063271 -0.006602 -0.020767
12 5s 2.085273 -0.000591 0.053092 -0.005533 0.017723
13 5s 1.390328 0.000476 -0.024576 -0.001871 0.003010
NORM 0.999999 1.000000 0.999999 1.000000
< R > 0.030432 0.126264 0.344428 0.812534
< R2 > 0.001372 0.020375 0.139325 0.755531
< 1/R > 52.039562 12.568862 4.573076 1.845751
< 1/R**2 > 5684.620064 722.920720 160.824942 38.165528
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 52.388571 0.117572 0.029866 0.003186
2 2p 20.383658 0.526263 0.550402 -0.430707
3 3p 42.976783 0.174059 0.008769 0.042734
4 3p 12.582178 0.016339 -0.961699 0.760406
5 3p 9.190630 -0.185942 -0.383386 0.153335
6 4p 36.445226 0.216702 0.033434 0.044008
7 4p 6.338582 0.115550 -0.007207 -0.688182
8 4p 4.290088 -0.070655 -0.066951 -0.483075
9 5p 19.551389 0.174041 0.167574 -0.178258
10 5p 2.727058 0.037664 0.034157 -0.005816
11 5p 1.727489 -0.038534 0.010242 0.009916
12 5p 1.137875 0.038714 0.000284 -0.001811
NORM 1.000000 0.999999 1.000001
< R > 0.114574 0.345304 0.876213
< R2 > 0.031928 0.146503 0.884669
< 1/R > 11.502075 4.203539 1.643248
< 1/R**2 > 183.267999 40.136805 9.034639
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 28.898236 0.015533 -0.006138
2 3d 16.186285 0.383381 -0.116127
3 3d 8.888765 0.178471 -0.977348
4 3d 7.658236 0.174653 0.790125
5 4d 12.926298 0.316834 0.035965
6 4d 4.930469 0.022230 0.545352
7 4d 3.190601 0.018729 0.419494
8 4d 2.049402 0.004685 0.017018
NORM 0.999999 1.000000
< R > 0.322236 1.056931
< R2 > 0.126122 1.318594
< 1/R > 3.812927 1.293213
< 1/R**2 > 18.352818 3.250944

***** TESTING *****

1.0 - <1s 1s> = 0.8227E-06

1.0 - <2s 2s> = -0.2934E-06

1.0 - <3s 3s> = 0.1426E-05

1.0 - <4s 4s> = -0.1799E-06

1.0 - <2p 2p> = -0.9507E-07

1.0 - <3p 3p> = 0.7361E-06

1.0 - <4p 4p> = -0.1182E-05

1.0 - <3d 3d> = 0.8762E-06

1.0 - <4d 4d> = 0.4861E-06

<1s 2s> = 0.4377E-01

<1s 3s> = 0.8478E-02

<2s 3s> = -0.5648E-01

<1s 4s> = -0.9136E-02

<2s 4s> = 0.5961E-02

<3s 4s> = -0.1366E-02

<2p 3p> = 0.1791E-01

<2p 4p> = -0.2728E-02

<3p 4p> = 0.5845E-04

<3d 4d> = 0.8490E-03

RETURN