RETURN

(4p 3 ) 4 S       Z=33       As 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 33.745367 1.019040 -0.326516 -0.131708 0.033947
2 2s 28.548064 -0.248553 -0.144871 -0.077199 0.019952
3 2s 15.154292 0.121855 0.967499 0.479050 -0.125796
4 3s 41.461211 0.170220 -0.021997 -0.008246 0.002615
5 3s 11.332469 0.006713 0.142677 0.080505 -0.031095
6 3s 7.731280 -0.000893 -0.049873 -0.609468 0.199810
7 3s 5.372514 -0.002368 0.042326 -0.605271 0.179316
8 4s 17.692708 -0.045979 0.107921 0.130618 -0.034820
9 4s 3.217020 0.002564 0.002598 0.013796 -0.414005
10 4s 2.149654 -0.002967 -0.012346 0.004821 -0.527766
11 4s 1.479989 0.001305 -0.006851 -0.001459 -0.193641
NORM 1.000002 0.999998 1.000001 0.999999
< R > 0.045663 0.203725 0.590006 2.000992
< R2 > 0.002827 0.050834 0.399956 4.603785
< 1/R > 33.365569 7.439513 2.446612 0.639433
< 1/R**2 > 2273.473560 235.990031 39.604128 2.859337
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 34.073170 0.095181 -0.022234 -0.004014
2 2p 12.754517 0.550226 -0.401574 -0.097389
3 3p 27.357290 0.196946 -0.031109 -0.004412
4 3p 9.355429 0.149895 0.202843 0.055578
5 3p 6.247156 -0.163226 0.658350 0.168685
6 3p 4.408832 0.108286 0.293865 0.058431
7 4p 22.757892 0.158185 -0.021704 -0.001642
8 4p 2.800073 0.002483 0.018549 -0.326749
9 4p 1.784540 -0.046532 -0.007529 -0.544932
10 4p 1.172532 0.020045 -0.012497 -0.252954
NORM 0.999998 0.999999 0.999999
< R > 0.179271 0.615472 2.504835
< R2 > 0.043287 0.446960 7.335358
< 1/R > 7.205315 2.250024 0.512501
< 1/R**2 > 71.358605 11.225912 0.704852
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 17.058200 0.017930
2 3d 9.396410 0.237550
3 3d 5.858070 0.432310
4 3d 3.697780 0.373390
5 3d 2.347280 0.065440
NORM 0.999999
< R > 0.670247
< R2 > 0.561989
< 1/R > 1.912529
< 1/R**2 > 4.829990

***** TESTING *****

1.0 - <1s 1s> = -0.1664E-05

1.0 - <2s 2s> = 0.2036E-05

1.0 - <3s 3s> = -0.5839E-06

1.0 - <4s 4s> = 0.6999E-06

1.0 - <2p 2p> = 0.1885E-05

1.0 - <3p 3p> = 0.7567E-06

1.0 - <4p 4p> = 0.5917E-06

1.0 - <3d 3d> = 0.1297E-05

<1s 2s> = 0.7784E-02

<1s 3s> = -0.1668E-03

<2s 3s> = -0.4363E-02

<1s 4s> = 0.6258E-03

<2s 4s> = 0.7278E-02

<3s 4s> = 0.5271E-02

<2p 3p> = 0.3200E-02

<2p 4p> = 0.1310E-01

<3p 4p> = 0.9264E-02

RETURN