RETURN

(3d 5 4s 1 ) 7 S       Z=24       Cr 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 24.748162 0.967533 0.299220 -0.112060 -0.022710
2 2s 21.134738 -0.042229 0.136170 -0.065790 -0.013820
3 2s 9.996731 0.007756 -0.992310 0.454820 0.095670
4 3s 30.427012 0.083244 0.014520 -0.004440 -0.000940
5 3s 7.363655 0.056263 -0.079870 0.089330 0.030060
6 3s 5.184083 -0.040254 0.026390 -0.633010 -0.177670
7 3s 3.440879 0.015363 -0.043660 -0.575090 -0.122940
8 4s 11.958460 -0.039941 -0.091100 0.092470 0.020490
9 4s 2.113578 -0.005363 0.023060 -0.004300 0.235870
10 4s 1.325466 0.004203 0.008190 -0.001930 0.537980
11 4s 0.873075 -0.001909 -0.001110 -0.003730 0.351410
NORM 1.000001 1.000002 1.000016 0.999992
< R > 0.062790 0.294177 0.902413 3.624790
< R2 > 0.005263 0.105661 0.943010 15.295311
< 1/R > 23.943541 5.108306 1.583443 0.351950
< 1/R**2 > 1156.381421 110.364311 16.312572 0.761656
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 37.428000 0.003400 0.001150
2 2p 14.790450 0.337110 0.077730
3 2p 7.839250 0.423190 0.489760
4 2p 3.620140 0.014420 -0.825300
5 3p 11.989890 0.281640 0.022880
6 3p 2.949220 -0.005120 -0.383750
7 3p 1.954500 0.011140 -0.050180
NORM 1.000017 0.999998
< R > 0.260664 0.972802
< R2 > 0.084114 1.119735
< 1/R > 4.944355 1.419387
< 1/R**2 > 33.741974 4.530733
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 11.481670 0.017040
2 3d 5.814210 0.195790
3 3d 3.454360 0.400290
4 3d 1.973010 0.394520
5 3d 1.143080 0.187350
NORM 0.999993
< R > 1.378302
< R2 > 2.547314
< 1/R > 0.998020
< 1/R**2 > 1.401923

***** TESTING *****

1.0 - <1s 1s> = -0.8376E-06

1.0 - <2s 2s> = -0.1835E-05

1.0 - <3s 3s> = -0.1618E-04

1.0 - <4s 4s> = 0.7964E-05

1.0 - <2p 2p> = -0.1670E-04

1.0 - <3p 3p> = 0.1555E-05

1.0 - <3d 3d> = 0.7151E-05

<1s 2s> = 0.2197E-01

<1s 3s> = -0.4194E-02

<2s 3s> = -0.7753E-03

<1s 4s> = -0.4394E-03

<2s 4s> = 0.1929E-01

<3s 4s> = -0.3931E-02

<2p 3p> = -0.1320E-02

RETURN