RETURN

(4s 2 ) 1 S       Z=22       Ti 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 22.724953 0.960330 -0.289162 -0.098668
2 2s 19.452928 -0.047553 -0.144584 -0.058687
3 2s 8.985239 0.045399 1.023871 0.414556
4 3s 27.968526 0.080357 -0.009523 -0.003699
5 3s 6.628778 -0.013141 0.078192 0.094971
6 3s 4.677333 -0.027472 -0.020723 -0.586393
7 3s 3.163230 0.024596 -0.001542 -0.619254
8 4s 10.677319 0.004821 0.064201 0.083946
9 4s 1.855043 -0.003840 0.001220 -0.004032
10 4s 1.221731 -0.000221 0.000366 0.001702
11 4s 0.840979 -0.005089 -0.000151 -0.002247
NORM 0.999999 1.000001 1.000000
< R > 0.070014 0.319975 1.010329
< R2 > 0.007729 0.120628 1.171472
< 1/R > 21.767173 4.631758 1.357589
< 1/R**2 > 961.478824 89.653617 11.020925
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 33.396976 0.003339 -0.000976
2 2p 13.347668 0.340984 -0.067845
3 2p 6.981946 0.454167 -0.451999
4 2p 3.069632 -0.025024 0.863239
5 3p 10.762789 0.272645 -0.012639
6 3p 2.580765 -0.014171 0.353982
7 3p 1.611671 0.017102 0.010602
NORM 1.000001 0.999998
< R > 0.284937 1.091436
< R2 > 0.099661 1.390782
< 1/R > 4.496883 1.211178
< 1/R**2 > 27.830928 3.077501
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 10.478551 0.016949
2 3d 5.215556 0.179506
3 3d 3.194858 0.378139
4 3d 1.895321 0.489031
5 3d 1.263931 0.072944
NORM 1.000000
< R > 1.390604
< R2 > 2.424089
< 1/R > 0.934101
< 1/R**2 > 1.180838

***** TESTING *****

1.0 - <1s 1s> = 0.1150E-05

1.0 - <2s 2s> = -0.7011E-06

1.0 - <3s 3s> = 0.1822E-06

1.0 - <2p 2p> = -0.6127E-06

1.0 - <3p 3p> = 0.1903E-05

1.0 - <3d 3d> = -0.1745E-06

<1s 2s> = 0.4963E-02

<1s 3s> = 0.2003E-02

<2s 3s> = -0.1776E-02

<2p 3p> = 0.4232E-02

RETURN