RETURN

(5p 2 ) 3 P       Z=50       Sn 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 50.944769 -1.127405 0.382661 -0.169927 0.075071 0.021960
2 2s 43.651648 0.698517 0.033295 -0.038794 0.019728 0.005996
3 2s 23.761889 -0.244963 -0.980458 0.549009 -0.253388 -0.074655
4 3s 63.197985 -0.421713 0.066973 -0.029354 0.012364 0.003473
5 3s 15.302520 0.020258 -0.376014 0.251356 -0.121870 -0.029275
6 3s 10.783047 0.003796 0.396731 -1.692173 0.953472 0.280896
7 4s 29.009014 0.027897 -0.057378 0.110922 -0.061860 -0.019835
8 4s 6.929008 0.002912 -0.075687 -0.033019 -0.727433 -0.308456
9 4s 4.852247 -0.000971 0.057895 0.015410 -0.513116 -0.110108
10 5s 13.162756 -0.008316 -0.119895 0.372586 -0.115440 -0.020720
11 5s 3.175576 -0.000327 -0.037064 0.014797 -0.015975 0.410959
12 5s 2.085014 0.000163 0.034166 0.003317 0.013250 0.542419
13 5s 1.389910 0.000449 -0.017806 0.000307 0.010620 0.197211
NORM 0.999998 1.000001 0.999999 1.000000 0.999998
< R > 0.029454 0.125008 0.338364 0.819345 2.488382
< R2 > 0.001223 0.019597 0.131976 0.760243 7.082834
< 1/R > 52.706617 12.313122 4.379680 1.698163 0.511963
< 1/R**2 > 5785.880018 669.927443 133.968867 26.796466 2.434666
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron 5p - electron
1 2p 52.152452 0.113559 0.027168 0.007324 0.000328
2 2p 20.438233 0.595353 0.538810 -0.413653 0.088894
3 3p 43.279491 0.157821 0.005540 0.048624 -0.010224
4 3p 12.588207 -0.136476 -0.974450 0.725844 -0.177212
5 3p 9.190638 -0.167563 -0.404836 0.128892 -0.029128
6 4p 36.094417 0.211382 0.029711 0.053691 -0.007996
7 4p 6.335585 0.166590 0.032260 -0.689002 0.224913
8 4p 4.279465 -0.123648 -0.043784 -0.473972 0.063157
9 5p 19.433354 0.242336 0.166956 -0.175838 0.042683
10 5p 2.717961 0.070467 0.011167 -0.017463 -0.334028
11 5p 1.717902 -0.050939 0.007429 0.005575 -0.548022
12 5p 1.132095 0.011698 0.001824 0.001693 -0.264743
NORM 0.999999 1.000000 1.000000 1.000000
< R > 0.110607 0.337018 0.889149 3.177447
< R2 > 0.018638 0.133719 0.902384 11.700272
< 1/R > 11.674439 4.134494 1.526393 0.397372
< 1/R**2 > 187.686286 37.411280 7.013549 0.506135
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 28.890714 0.015637 -0.005276
2 3d 16.212924 0.390724 -0.096336
3 3d 8.889429 0.176588 -0.965037
4 3d 7.659160 0.166940 0.792056
5 4d 12.911836 0.333110 0.053875
6 4d 4.931106 -0.002371 0.541499
7 4d 3.190560 -0.010687 0.387855
8 4d 2.048638 0.018975 0.073512
NORM 1.000000 1.000001
< R > 0.313430 1.091138
< R2 > 0.117133 1.407336
< 1/R > 3.875006 1.209984
< 1/R**2 > 18.828304 2.692105

***** TESTING *****

1.0 - <1s 1s> = 0.1523E-05

1.0 - <2s 2s> = -0.7629E-06

1.0 - <3s 3s> = 0.9033E-06

1.0 - <4s 4s> = 0.4167E-07

1.0 - <2p 2p> = 0.1417E-05

1.0 - <3p 3p> = 0.1926E-06

1.0 - <4p 4p> = -0.3701E-06

1.0 - <3d 3d> = 0.3573E-06

1.0 - <4d 4d> = -0.1149E-05

1.0 - <5s 5s> = 0.2053E-05

1.0 - <5p 5p> = 0.3090E-06

<1s 2s> = 0.3252E-01

<1s 3s> = 0.7631E-02

<2s 3s> = -0.1825E-01

<1s 4s> = -0.4382E-02

<2s 4s> = -0.1460E-03

<3s 4s> = -0.8615E-02

<2p 3p> = 0.1086E-01

<2p 4p> = 0.1431E-03

<3p 4p> = 0.7997E-02

<3d 4d> = 0.3710E-02

<1s 5s> = -0.1154E-02

<2s 5s> = -0.7013E-03

<3s 5s> = 0.1643E-01

<4s 5s> = 0.7796E-02

<2p 5p> = 0.4221E-02

<3p 5p> = -0.1290E-01

<4p 5p> = 0.6421E-02

RETURN