RETURN

(3d 1 4s 2 ) 2 D       Z=24       Cr 3+

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
1 1s 24.699637 0.966290 0.314099 -0.121638
2 2s 21.122554 -0.085107 0.132785 -0.067368
3 2s 9.995854 0.081321 -0.985461 0.471058
4 3s 30.489614 0.093404 0.016984 -0.005515
5 3s 7.365111 -0.014204 -0.077382 0.099395
6 3s 5.186872 -0.055282 0.017818 -0.661106
7 3s 3.440946 0.055232 -0.047035 -0.565799
8 4s 11.956230 0.004454 -0.092704 0.092949
9 4s 2.113705 -0.020000 0.026120 0.026127
10 4s 1.325578 -0.001822 0.004870 -0.015612
11 4s 0.873133 -0.000265 -0.003944 -0.011806
NORM 1.000001 0.999999 1.000000
< R > 0.065219 0.294666 0.885955
< R2 > 0.007126 0.105702 0.912263
< 1/R > 23.641255 5.235816 1.648600
< 1/R**2 > 1140.158704 120.091692 18.877094
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 37.430487 0.003445 0.001159
2 2p 14.773890 0.335732 0.079625
3 2p 7.837685 0.433889 0.507124
4 2p 3.620192 0.008601 -0.868503
5 3p 12.000105 0.274823 0.022431
6 3p 2.949290 -0.004577 -0.387998
7 3p 1.954468 0.016894 0.007092
NORM 1.000001 1.000000
< R > 0.260798 0.939820
< R2 > 0.084553 1.034129
< 1/R > 4.944161 1.460623
< 1/R**2 > 33.739532 4.758153
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 11.481007 0.020199
2 3d 5.812734 0.241178
3 3d 3.404051 0.500162
4 3d 2.072676 0.371630
5 3d 1.173658 -0.023268
NORM 1.000001
< R > 1.082132
< R2 > 1.440998
< 1/R > 1.175147
< 1/R**2 > 1.825939

***** TESTING *****

1.0 - <1s 1s> = -0.1364E-05

1.0 - <2s 2s> = 0.1066E-05

1.0 - <3s 3s> = -0.1447E-08

1.0 - <2p 2p> = -0.5914E-06

1.0 - <3p 3p> = 0.2398E-06

1.0 - <3d 3d> = -0.6589E-06

<1s 2s> = -0.3087E-02

<1s 3s> = -0.1151E-02

<2s 3s> = -0.9937E-03

<2p 3p> = -0.3531E-02

RETURN