RETURN

(3d 7 4s 2 ) 4 F       Z=29       Cu 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 29.590471 1.005176 0.314683 -0.116459
2 2s 25.185740 -0.184068 0.145498 -0.069314
3 2s 12.550976 0.092943 -1.025924 0.468736
4 3s 36.596153 0.139443 0.016057 -0.006343
5 3s 9.253973 -0.054471 -0.095885 0.017412
6 3s 6.271463 -0.017117 0.043650 -0.694312
7 3s 4.199901 0.035870 -0.025324 -0.481235
8 4s 14.895376 0.015415 -0.075056 0.114430
9 4s 2.479924 -0.011469 -0.007292 0.009051
10 4s 1.475557 -0.003119 0.004057 -0.008933
11 4s 0.942460 0.000950 0.002056 -0.005309
NORM 1.000002 1.000000 0.999999
< R > 0.052608 0.233584 0.711171
< R2 > 0.004262 0.064859 0.584576
< 1/R > 29.078417 6.418035 1.982875
< 1/R**2 > 1722.597323 173.649579 24.839420
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 48.805093 0.004097 -0.001496
2 2p 18.403500 0.328624 -0.071369
3 2p 9.995626 0.443619 -0.500783
4 2p 4.745620 0.006758 0.841558
5 3p 15.203716 0.274199 -0.030492
6 3p 3.822251 -0.027507 0.400387
7 3p 2.516778 0.017961 0.032315
NORM 0.999999 1.000001
< R > 0.204733 0.747818
< R2 > 0.051305 0.657574
< 1/R > 6.243921 1.813231
< 1/R**2 > 53.496067 7.117020
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 14.193739 0.020452
2 3d 7.529305 0.251908
3 3d 4.465453 0.445504
4 3d 2.511220 0.402162
5 3d 1.431692 0.039942
NORM 0.999998
< R > 0.904565
< R2 > 1.056257
< 1/R > 1.465100
< 1/R**2 > 2.922882

***** TESTING *****

1.0 - <1s 1s> = -0.1828E-05

1.0 - <2s 2s> = -0.1091E-06

1.0 - <3s 3s> = 0.6632E-06

1.0 - <2p 2p> = 0.9833E-06

1.0 - <3p 3p> = -0.7928E-06

1.0 - <3d 3d> = 0.1518E-05

<1s 2s> = -0.8067E-02

<1s 3s> = 0.8108E-03

<2s 3s> = 0.6759E-02

<2p 3p> = 0.1314E-03

RETURN