RETURN

(4p 5 ) 2 P       Z=35       Br 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
1 1s 35.755624 1.030179 0.337565 -0.136214 -0.040190
2 2s 30.230145 -0.293589 0.124841 -0.077873 -0.023338
3 2s 16.282151 0.130206 -0.931842 0.487460 0.147507
4 3s 43.941328 0.195568 0.030352 -0.009457 -0.003234
5 3s 12.155457 -0.014623 -0.185364 0.080025 0.029047
6 3s 8.311729 0.011521 0.155084 -0.595211 -0.209626
7 3s 5.942099 -0.007870 -0.141659 -0.617967 -0.235870
8 4s 18.966138 -0.026376 -0.139310 0.136694 0.044044
9 4s 3.617696 0.004103 0.078292 0.010564 0.482249
10 4s 2.437576 -0.003698 -0.028200 0.002059 0.521658
11 4s 1.699458 0.001466 -0.006112 -0.002996 0.145242
NORM 1.000001 1.000000 1.000002 1.000001
< R > 0.042961 0.190682 0.544364 1.712343
< R2 > 0.002512 0.044621 0.340219 3.357667
< 1/R > 35.533648 7.972418 2.659348 0.759274
< 1/R**2 > 2583.347943 272.021152 46.986708 4.364730
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 37.352621 0.090961 -0.019855 -0.003774
2 2p 13.873825 0.534981 -0.417509 -0.121997
3 3p 29.171762 0.199299 -0.023384 -0.001805
4 3p 11.019979 0.233277 0.119150 0.044297
5 3p 7.172012 -0.324010 0.686009 0.196528
6 3p 5.094350 0.288753 0.336784 0.102786
7 4p 25.027721 0.135456 -0.020365 -0.000153
8 4p 3.318645 -0.165349 0.027158 -0.380920
9 4p 2.098522 0.116283 -0.009518 -0.536372
10 4p 1.376516 -0.036956 -0.020251 -0.230395
NORM 1.000002 1.000000 1.000001
< R > 0.167681 0.562434 2.102594
< R2 > 0.038844 0.374280 5.184871
< 1/R > 7.713872 2.464122 0.620963
< 1/R**2 > 81.817420 13.417810 1.083136
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 18.498000 0.017250
2 3d 10.272380 0.240800
3 3d 6.436930 0.453560
4 3d 4.190240 0.358560
5 3d 2.639490 0.039570
NORM 1.000010
< R > 0.586176
< R2 > 0.423325
< 1/R > 2.154552
< 1/R**2 > 6.048205

***** TESTING *****

1.0 - <1s 1s> = -0.5446E-06

1.0 - <2s 2s> = -0.3283E-06

1.0 - <2p 2p> = -0.1513E-05

1.0 - <3s 3s> = -0.1624E-05

1.0 - <3p 3p> = -0.1480E-06

1.0 - <4s 4s> = -0.6253E-06

1.0 - <3d 3d> = -0.9510E-05

1.0 - <4p 4p> = -0.1036E-05

<1s 2s> = -0.1219E-01

<1s 3s> = -0.1036E-02

<2s 3s> = 0.1976E-02

<2p 3p> = 0.3963E-02

<1s 4s> = -0.7809E-03

<2s 4s> = 0.9628E-02

<3s 4s> = -0.3992E-02

<2p 4p> = 0.1325E-02

<3p 4p> = 0.1392E-01

RETURN