RETURN

(3d 1 4s 2 ) 2 D       Z=23       V 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 23.724060 0.965819 -0.293135 -0.101983
2 2s 20.285422 -0.062196 -0.145771 -0.060899
3 2s 9.480352 0.047132 1.026670 0.426306
4 3s 29.181396 0.086797 -0.010136 -0.003988
5 3s 6.948431 0.018323 0.076252 0.082860
6 3s 4.914899 -0.058811 -0.020951 -0.606342
7 3s 3.327192 0.040483 0.001461 -0.596604
8 4s 11.288298 -0.007209 0.066379 0.090101
9 4s 1.955702 -0.008148 0.000331 -0.002935
10 4s 1.273992 0.001692 -0.000429 0.000942
11 4s 0.871306 -0.005726 -0.000469 -0.002625
NORM 1.000001 1.000001 1.000001
< R > 0.066909 0.304014 0.952057
< R2 > 0.007200 0.108930 1.041226
< 1/R > 22.798862 4.883473 1.449120
< 1/R**2 > 1055.222936 99.772259 12.708659
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 1p 23.721238 0.001177 -0.001015
2 2p 20.290358 0.036660 -0.067214
3 2p 9.630091 0.888884 -0.465783
4 3p 29.151447 0.006068 0.864805
5 3p 6.933471 0.091544 -0.013573
6 3p 4.915434 0.076892 0.358680
7 3p 3.325584 -0.096468 0.012334
NORM 1.000000 1.000000
< R > 0.271430 1.023024
< R2 > 0.092156 1.223572
< 1/R > 4.739888 1.299393
< 1/R**2 > 30.924701 3.570219
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 10.966965 0.018336
2 3d 5.484995 0.203603
3 3d 3.323007 0.402445
4 3d 1.978518 0.458690
5 3d 1.309726 0.055077
NORM 1.000000
< R > 1.276336
< R2 > 2.047753
< 1/R > 1.018914
< 1/R**2 > 1.403328

***** TESTING *****

1.0 - <1s 1s> = -0.8207E-06

1.0 - <2s 2s> = -0.6326E-06

1.0 - <3s 3s> = -0.1330E-05

1.0 - <2p 2p> = 0.4683E-06

1.0 - <3p 3p> = 0.4433E-06

1.0 - <3d 3d> = -0.8277E-07

<1s 2s> = 0.6004E-02

<1s 3s> = 0.1168E-02

<2s 3s> = -0.1615E-02

<2p 3p> = -0.1890E-01

RETURN