RETURN

(5p 6 ) 1 S       Z=53       I -

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 53.950859 -1.155657 0.392181 0.175056 0.078931 0.026647
2 2s 46.305632 0.828648 0.008733 0.026031 0.014294 0.004703
3 2s 25.325679 -0.273287 -0.970954 -0.548031 -0.259505 -0.088521
4 3s 67.399464 -0.498046 0.071452 0.033071 0.014754 0.005394
5 3s 16.541415 0.132944 -0.284004 -0.312908 -0.165337 -0.070313
6 3s 11.742492 -0.098678 0.284837 1.774922 1.036053 0.389550
7 4s 31.206902 -0.023695 -0.082990 -0.107939 -0.059808 -0.018383
8 4s 7.767374 0.009140 -0.045740 0.035921 -0.676245 -0.330230
9 4s 5.604806 -0.004692 0.031059 -0.023770 -0.578987 -0.191002
10 5s 14.323701 0.031495 -0.087123 -0.397452 -0.121266 -0.044195
11 5s 3.696355 0.001162 -0.016146 -0.009824 -0.019500 0.428700
12 5s 2.521411 -0.000355 0.013347 0.002434 0.003323 0.507958
13 5s 1.727782 0.000046 -0.005703 0.002545 0.009653 0.237614
NORM 1.000000 1.000000 1.000000 1.000000 1.000001
< R > 0.027645 0.116507 0.312433 0.741244 2.063047
< R2 > 0.001086 0.016059 0.111716 0.619998 4.862082
< 1/R > 56.432985 13.213007 4.731001 1.876164 0.627662
< 1/R**2 > 6665.399474 774.478224 156.493500 32.554989 3.884112
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron 5p - electron
1 2p 57.304414 0.106212 0.031065 0.001680 0.001336
2 2p 22.061400 0.631360 0.497557 -0.375607 -0.114316
3 3p 47.369349 0.135736 0.013606 0.035368 0.013286
4 3p 13.242045 -0.208474 -1.016895 0.763157 0.241248
5 3p 9.731872 -0.180207 -0.325144 0.088453 0.019458
6 4p 39.566235 0.209711 0.049300 0.034259 0.011561
7 4p 7.022268 0.234960 0.047902 -0.686534 -0.252587
8 4p 4.941268 -0.178337 -0.058104 -0.483733 -0.111555
9 5p 21.184792 0.298079 0.143348 -0.152372 -0.057390
10 5p 3.271746 0.084091 0.017960 -0.013568 0.379331
11 5p 2.112364 -0.053469 0.015009 0.003583 0.527527
12 5p 1.409254 0.025137 0.003838 -0.001582 0.288966
NORM 1.000002 1.000001 1.000000 1.000000
< R > 0.102957 0.312333 0.792369 2.674100
< R2 > 0.015485 0.116975 0.714060 8.444643
< 1/R > 12.511980 4.474064 1.717768 0.485749
< 1/R**2 > 215.910887 43.832188 8.867717 0.798078
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 19.504159 0.173963 0.013752
2 3d 12.153607 0.544772 -0.767502
3 3d 8.467482 0.206055 0.219968
4 3d 26.942837 0.022124 -0.008908
5 4d 15.648595 0.101659 0.238725
6 4d 5.948620 0.057831 0.556074
7 4d 3.986619 -0.091462 0.425219
8 4d 2.531994 0.058040 0.066294
NORM 1.000000 1.000001
< R > 0.288692 0.920271
< R2 > 0.101008 0.989323
< 1/R > 4.206029 1.432371
< 1/R**2 > 22.121138 3.738662

***** TESTING *****

1.0 - <1s 1s> = 0.3909E-06

1.0 - <2s 2s> = 0.4487E-06

1.0 - <3s 3s> = -0.4839E-07

1.0 - <4s 4s> = -0.3124E-06

1.0 - <5s 5s> = -0.1091E-05

1.0 - <2p 2p> = -0.2314E-05

1.0 - <3p 3p> = -0.1110E-05

1.0 - <4p 4p> = 0.2720E-06

1.0 - <5p 5p> = -0.1547E-06

1.0 - <3d 3d> = 0.9316E-07

1.0 - <4d 4d> = -0.1193E-05

<1s 2s> = 0.3812E-01

<1s 3s> = -0.9028E-03

<2s 3s> = 0.9094E-02

<1s 4s> = -0.3190E-02

<2s 4s> = -0.2378E-02

<3s 4s> = 0.7112E-02

<1s 5s> = -0.1188E-02

<2s 5s> = -0.1073E-02

<3s 5s> = -0.7408E-02

<4s 5s> = 0.5608E-02

<2p 3p> = 0.1474E-01

<2p 4p> = 0.2957E-02

<3p 4p> = 0.6209E-02

<2p 5p> = 0.6039E-02

<3p 5p> = 0.2184E-01

<4p 5p> = -0.2861E-03

<3d 4d> = -0.3757E-02

RETURN