RETURN

(4p 1 ) 2 P       Z=31       Ga 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 31.593909 1.012413 -0.311426 0.124861 0.026358
2 2s 26.818615 -0.232570 -0.200812 0.087297 0.015292
3 2s 13.903062 0.118894 1.016930 -0.484419 -0.100253
4 3s 39.290121 0.163901 0.014586 0.000752 0.002126
5 3s 10.391563 -0.254801 0.062220 -0.072279 -0.027101
6 3s 7.036186 -0.059118 0.040809 0.656975 0.181914
7 3s 4.770074 0.154793 -0.014447 0.551115 0.111837
8 4s 16.373428 0.159956 0.098783 -0.114756 -0.024065
9 4s 2.838714 -0.010545 0.003150 -0.008549 -0.330221
10 4s 1.823515 -0.031956 0.008396 -0.012483 -0.547392
11 4s 1.200410 -0.015233 -0.007642 -0.010555 -0.251808
NORM 1.000000 1.000001 1.000001 1.000001
< R > 0.057886 0.218185 0.643917 2.455149
< R2 > 0.025560 0.056762 0.479804 6.996169
< 1/R > 31.006547 6.895817 2.235904 0.512543
< 1/R**2 > 1973.391356 199.164757 32.530286 1.599100
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 31.163153 0.099647 -0.024036 -0.004589
2 2p 11.675779 0.559508 -0.387372 -0.062126
3 3p 25.074094 0.204864 -0.035690 -0.005717
4 3p 8.272987 0.113455 0.266559 0.048794
5 3p 5.515791 -0.123658 0.629794 0.130208
6 3p 3.796176 0.082166 0.268462 0.013780
7 4p 20.770279 0.154716 -0.021008 -0.003959
8 4p 2.293563 0.009320 0.009841 -0.272278
9 4p 1.376436 -0.031412 -0.002935 -0.529905
10 4p 0.868850 0.000344 -0.003775 -0.327080
NORM 0.999999 1.000001 1.000001
< R > 0.193804 0.678831 3.389252
< R2 > 0.054042 0.544029 13.638176
< 1/R > 6.696511 2.041501 0.376949
< 1/R**2 > 61.671648 9.286022 0.359718
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 15.746443 0.017851
2 3d 8.561725 0.228629
3 3d 5.270497 0.421017
4 3d 3.177387 0.377165
5 3d 1.970855 0.108160
NORM 1.000002
< R > 0.791934
< R2 > 0.805501
< 1/R > 1.659126
< 1/R**2 > 3.711061

***** TESTING *****

1.0 - <1s 1s> = -0.1620E-06

1.0 - <2s 2s> = -0.9096E-06

1.0 - <2p 2p> = 0.9789E-06

1.0 - <3s 3s> = -0.9593E-06

1.0 - <3p 3p> = -0.1098E-05

1.0 - <4s 4s> = -0.1023E-05

1.0 - <3d 3d> = -0.1856E-05

1.0 - <4p 4p> = -0.1102E-05

<1s 2s> = -0.4218E-02

<1s 3s> = 0.1452E-01

<2s 3s> = 0.2060E-03

<2p 3p> = 0.4752E-02

<1s 4s> = 0.2287E-01

<2s 4s> = -0.5265E-02

<3s 4s> = -0.2682E-03

<2p 4p> = 0.1500E-01

<3p 4p> = -0.1206E-02

RETURN