RETURN

(4s 1 ) 2 D       Z=22       Ti 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 22.730434 0.959977 -0.289048 -0.100390
2 2s 19.453660 -0.046687 -0.144946 -0.059580
3 2s 8.985327 0.045406 1.024503 0.421581
4 3s 27.963210 0.079983 -0.009314 -0.003868
5 3s 6.628729 -0.008403 0.076570 0.103329
6 3s 4.677263 -0.026078 -0.019880 -0.611510
7 3s 3.163155 0.021971 -0.001712 -0.608816
8 4s 10.677440 0.000431 0.064548 0.084324
9 4s 1.855052 -0.002974 0.000080 0.019185
10 4s 1.221733 0.000764 -0.000005 -0.009764
11 4s 0.840980 -0.004508 -0.000255 -0.012894
NORM 1.000000 1.000001 1.000000
< R > 0.069914 0.319951 0.996346
< R2 > 0.007287 0.120597 1.141258
< 1/R > 21.768266 4.631632 1.378572
< 1/R**2 > 961.512243 89.636831 11.385256
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 33.396668 0.003351 0.000856
2 2p 13.351482 0.340581 0.067710
3 2p 6.982085 0.454975 0.482149
4 2p 3.069669 -0.027823 -0.911949
5 3p 10.759383 0.273281 0.005109
6 3p 2.580789 -0.012163 -0.333075
7 3p 1.611642 0.019087 0.016952
NORM 1.000000 0.999999
< R > 0.284956 1.063722
< R2 > 0.099855 1.312640
< 1/R > 4.497076 1.240267
< 1/R**2 > 27.831666 3.222783
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 10.478208 0.018452
2 3d 5.222937 0.203435
3 3d 3.156685 0.431176
4 3d 1.977810 0.462689
5 3d 1.227986 -0.007631
NORM 0.999999
< R > 1.250896
< R2 > 1.916475
< 1/R > 1.013207
< 1/R**2 > 1.356669

***** TESTING *****

1.0 - <1s 1s> = 0.1357E-07

1.0 - <2s 2s> = -0.1253E-05

1.0 - <3s 3s> = -0.3894E-06

1.0 - <2p 2p> = 0.1482E-06

1.0 - <3p 3p> = 0.8744E-06

1.0 - <3d 3d> = 0.1085E-05

<1s 2s> = 0.4921E-02

<1s 3s> = 0.1585E-02

<2s 3s> = -0.1127E-02

<2p 3p> = -0.4945E-02

RETURN