RETURN

(4p 6 ) 1 S       Z=35       Br -

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 35.633010 1.035517 0.337673 -0.137283 -0.043292
2 2s 30.141824 -0.324128 0.124013 -0.077799 -0.024862
3 2s 16.277962 0.152578 -0.928139 0.488771 0.158070
4 3s 44.260883 0.210355 0.030338 -0.009568 -0.003522
5 3s 12.154583 -0.277666 -0.174183 0.077066 0.030821
6 3s 8.314113 0.019623 0.143668 -0.585614 -0.221989
7 3s 5.951280 0.085430 -0.144802 -0.613590 -0.245015
8 4s 18.993463 0.153631 -0.144766 0.137463 0.046997
9 4s 3.623343 -0.076002 0.091052 -0.001616 0.464880
10 4s 2.440780 0.031371 -0.037902 -0.013261 0.495796
11 4s 1.705708 0.022815 -0.014620 -0.006514 0.197797
NORM 1.000001 1.000001 0.999999 1.000001
< R > 0.045519 0.192100 0.550245 1.749507
< R2 > 0.009353 0.047712 0.350841 3.547923
< 1/R > 35.458419 7.958411 2.657753 0.767919
< 1/R**2 > 2578.566606 271.780158 47.614125 4.979076
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 37.359221 0.090701 -0.020579 0.003384
2 2p 13.871738 0.533060 -0.418919 0.122579
3 3p 29.165681 0.198831 -0.024950 0.001535
4 3p 11.021160 0.233000 0.116496 -0.042656
5 3p 7.173708 -0.318459 0.685944 -0.188022
6 3p 5.095702 0.292400 0.335967 -0.097674
7 4p 25.030339 0.134821 -0.022119 -0.001152
8 4p 3.319515 -0.169787 0.031303 0.343343
9 4p 2.098135 0.119153 -0.010722 0.513725
10 4p 1.376392 -0.036322 -0.010912 0.321267
NORM 1.000001 1.000000 1.000000
< R > 0.168676 0.562440 2.287046
< R2 > 0.039682 0.372809 6.313590
< 1/R > 7.690368 2.480134 0.587759
< 1/R**2 > 81.427860 13.717703 1.035036
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 18.498596 0.017240
2 3d 10.272230 0.240860
3 3d 6.435273 0.453669
4 3d 4.192441 0.357642
5 3d 2.638879 0.040506
NORM 1.000001
< R > 0.586277
< R2 > 0.423543
< 1/R > 2.154339
< 1/R**2 > 6.047321

***** TESTING *****

1.0 - <1s 1s> = -0.9236E-06

1.0 - <2s 2s> = -0.8313E-06

1.0 - <3s 3s> = 0.5918E-06

1.0 - <4s 4s> = -0.5208E-06

1.0 - <2p 2p> = -0.9752E-06

1.0 - <3p 3p> = -0.3421E-06

1.0 - <4p 4p> = 0.5389E-07

1.0 - <3d 3d> = -0.5460E-06

<1s 2s> = -0.2801E-02

<1s 3s> = 0.1336E-01

<2s 3s> = 0.6709E-03

<1s 4s> = 0.9080E-02

<2s 4s> = 0.1896E-02

<3s 4s> = -0.3762E-02

<2p 3p> = 0.4006E-02

<2p 4p> = 0.2771E-02

<3p 4p> = -0.1428E-01

RETURN