RETURN

(5p 4 ) 3 P       Z=52       Te 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 52.957133 -1.144116 0.389846 -0.174647 0.078860 0.026605
2 2s 45.433762 0.771044 0.017784 -0.030888 0.016681 0.006098
3 2s 24.861909 -0.226015 -0.976739 0.548838 -0.259889 -0.088512
4 3s 65.687273 -0.476861 0.073035 -0.032090 0.014133 0.004430
5 3s 16.042481 0.038790 -0.346553 0.303616 -0.157283 -0.045120
6 3s 11.423290 0.011864 0.350700 -1.760552 1.020837 0.348369
7 4s 30.451686 -0.026433 -0.064276 0.110268 -0.061448 -0.023104
8 4s 7.461531 0.010448 -0.064238 -0.038308 -0.698782 -0.345539
9 4s 5.338485 -0.006825 0.045657 0.022289 -0.548107 -0.159169
10 5s 13.930758 -0.020818 -0.102383 0.394974 -0.123896 -0.025437
11 5s 3.493626 0.003374 -0.025042 0.004711 -0.022457 0.475248
12 5s 2.355526 -0.002748 0.020867 -0.004894 0.004353 0.526688
13 5s 1.607856 0.001174 -0.009139 -0.003213 0.012786 0.153743
NORM 1.000001 1.000000 0.999999 1.000000 1.000000
< R > 0.028438 0.119350 0.320978 0.766567 2.142531
< R2 > 0.001168 0.016983 0.118210 0.664937 5.224331
< 1/R > 55.075033 12.924208 4.626095 1.825303 0.604842
< 1/R**2 > 6346.504459 742.136335 150.709107 31.422731 3.745626
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron 5p - electron
1 2p 55.519787 0.109527 0.029245 0.003624 -0.000673
2 2p 21.524082 0.607056 0.513661 -0.392274 0.111521
3 3p 46.064551 0.146062 0.011958 0.040148 -0.012637
4 3p 13.041724 -0.169999 -0.976279 0.754153 -0.227178
5 3p 9.562012 -0.173576 -0.355290 0.103630 -0.028541
6 4p 38.250474 0.216808 0.038274 0.041678 -0.010950
7 4p 6.773711 0.187404 0.016076 -0.689516 0.263449
8 4p 4.708845 -0.130470 -0.018808 -0.477244 0.096914
9 5p 20.510980 0.272574 0.133930 -0.162233 0.052725
10 5p 3.054970 0.051866 -0.008672 -0.016935 -0.405267
11 5p 1.973794 -0.017524 -0.001598 0.005241 -0.538044
12 5p 1.311945 -0.003521 -0.000188 0.001676 -0.210184
NORM 1.000000 1.000000 1.000000 1.000000
< R > 0.105264 0.319410 0.822183 2.657003
< R2 > 0.015210 0.119112 0.769930 8.144376
< 1/R > 12.224846 4.363318 1.657373 0.480269
< 1/R**2 > 206.031273 41.688633 8.298922 0.774500
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 19.147169 0.147617 0.024778
2 3d 11.923809 0.687143 -0.773989
3 3d 8.287955 0.194249 0.186424
4 3d 26.114100 0.019272 -0.007942
5 4d 15.295124 -0.004295 0.269772
6 4d 5.828855 0.026508 0.522268
7 4d 3.860780 -0.012892 0.461982
8 4d 2.467695 -0.017333 0.078020
NORM 1.000001 0.999998
< R > 0.296164 0.968708
< R2 > 0.104636 1.098328
< 1/R > 4.095755 1.359332
< 1/R**2 > 20.985796 3.371043

***** TESTING *****

1.0 - <1s 1s> = -0.1420E-05

1.0 - <2s 2s> = -0.4494E-07

1.0 - <3s 3s> = 0.6316E-06

1.0 - <4s 4s> = 0.8627E-07

1.0 - <2p 2p> = -0.1844E-06

1.0 - <3p 3p> = -0.4820E-06

1.0 - <4p 4p> = -0.3004E-06

1.0 - <3d 3d> = -0.1431E-05

1.0 - <4d 4d> = 0.1957E-05

1.0 - <5s 5s> = 0.4291E-06

1.0 - <5p 5p> = 0.3684E-06

<1s 2s> = 0.4344E-01

<1s 3s> = 0.8852E-02

<2s 3s> = -0.1268E-01

<1s 4s> = -0.5943E-02

<2s 4s> = -0.1082E-02

<3s 4s> = -0.4860E-02

<2p 3p> = 0.1231E-01

<2p 4p> = 0.5078E-03

<3p 4p> = 0.8013E-02

<3d 4d> = -0.8645E-02

<1s 5s> = -0.2090E-02

<2s 5s> = -0.5681E-03

<3s 5s> = -0.8622E-03

<4s 5s> = 0.8233E-02

<2p 5p> = -0.1799E-02

<3p 5p> = 0.1003E-01

<4p 5p> = 0.6813E-03

RETURN