RETURN

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

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 24.715210 0.965377 0.314132 -0.120243
2 2s 21.126233 -0.082601 0.132967 -0.066795
3 2s 9.996149 0.079488 -0.986105 0.465559
4 3s 30.471402 0.092657 0.016940 -0.005256
5 3s 7.365001 0.000570 -0.078731 0.092579
6 3s 5.186184 -0.057985 0.019054 -0.639068
7 3s 3.440639 0.047607 -0.047209 -0.575657
8 4s 11.956538 -0.003361 -0.091554 0.092784
9 4s 2.113594 -0.011980 0.024828 0.007765
10 4s 1.325528 -0.002110 0.005611 -0.005340
11 4s 0.873109 -0.002883 -0.003237 -0.007106
NORM 1.000001 1.000001 1.000000
< R > 0.065105 0.294632 0.895719
< R2 > 0.007019 0.105723 0.930355
< 1/R > 23.643643 5.236935 1.629096
< 1/R**2 > 1140.263417 120.140707 18.466354
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 37.434505 0.003565 -0.001185
2 2p 14.742782 0.335229 -0.078838
3 2p 7.836417 0.442981 -0.490963
4 2p 3.620270 0.006216 0.835715
5 3p 12.022593 0.267083 -0.024701
6 3p 2.949353 -0.005828 0.397429
7 3p 1.954459 0.020987 0.018781
NORM 1.000000 0.999999
< R > 0.260907 0.959188
< R2 > 0.084915 1.082703
< 1/R > 4.944623 1.433981
< 1/R**2 > 33.749279 4.602443
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 11.482135 0.018820
2 3d 5.800950 0.220777
3 3d 3.440145 0.440065
4 3d 1.997427 0.440657
5 3d 1.191925 0.019558
NORM 0.999999
< R > 1.185102
< R2 > 1.770352
< 1/R > 1.099103
< 1/R**2 > 1.632200

***** TESTING *****

1.0 - <1s 1s> = -0.6320E-06

1.0 - <2s 2s> = -0.5278E-06

1.0 - <3s 3s> = -0.2929E-06

1.0 - <2p 2p> = 0.2447E-06

1.0 - <3p 3p> = 0.7615E-06

1.0 - <3d 3d> = 0.7149E-06

<1s 2s> = -0.3129E-02

<1s 3s> = -0.9327E-03

<2s 3s> = -0.1098E-02

<2p 3p> = 0.4584E-02

RETURN