RETURN

(4s 2 ) 1 S       Z=23       V 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 23.736105 0.965043 -0.293171 -0.103614
2 2s 20.287605 -0.060205 -0.145515 -0.061155
3 2s 9.480493 0.045902 1.025864 0.432097
4 3s 29.168358 0.086123 -0.010208 -0.004315
5 3s 6.948248 0.030321 0.076415 0.085645
6 3s 4.914309 -0.058808 -0.022271 -0.627756
7 3s 3.327251 0.031107 0.002254 -0.587677
8 4s 11.288622 -0.013839 0.067535 0.093670
9 4s 1.955715 -0.003646 0.001509 0.016850
10 4s 1.273974 0.005277 -0.000098 -0.003983
11 4s 0.871298 -0.004294 -0.000386 -0.008480
NORM 1.000000 1.000001 1.000000
< R > 0.066733 0.304010 0.939195
< R2 > 0.006290 0.108921 1.011424
< 1/R > 22.799353 4.883292 1.469268
< 1/R**2 > 1055.218861 99.760847 13.080837
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 1p 23.721654 0.002037 0.000983
2 2p 20.286044 0.032312 0.067543
3 2p 9.649568 0.888837 0.487660
4 3p 29.151809 0.008160 -0.905134
5 3p 6.931388 0.091377 0.009518
6 3p 4.915621 0.085216 -0.343844
7 3p 3.324474 -0.106860 0.015447
NORM 1.000000 1.000000
< R > 0.271748 0.999717
< R2 > 0.092874 1.161335
< 1/R > 4.739450 1.326900
< 1/R**2 > 30.937042 3.716766
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 10.964887 0.019602
2 3d 5.500638 0.225763
3 3d 3.282957 0.459921
4 3d 2.062974 0.414077
5 3d 1.281572 -0.009581
NORM 0.999999
< R > 1.156481
< R2 > 1.641751
< 1/R > 1.097185
< 1/R**2 > 1.590108

***** TESTING *****

1.0 - <1s 1s> = 0.2820E-06

1.0 - <2s 2s> = -0.1496E-05

1.0 - <3s 3s> = 0.3097E-06

1.0 - <2p 2p> = 0.8957E-07

1.0 - <3p 3p> = 0.2253E-06

1.0 - <3d 3d> = 0.5828E-06

<1s 2s> = 0.6168E-02

<1s 3s> = 0.2975E-02

<2s 3s> = -0.2042E-02

<2p 3p> = 0.2229E-01

RETURN